Piezoelectric actuator has high stiffness, high frequency and infinite control precision, but a short output displacement which is often 1/1 000 of its length. In order to meet the requirements that tools feeding shou...Piezoelectric actuator has high stiffness, high frequency and infinite control precision, but a short output displacement which is often 1/1 000 of its length. In order to meet the requirements that tools feeding should be long-travel, high-frequency and high-precision in non-circular precision turning, a new one-freedom flexure hinge structure is put forward to amplify the output displacement of piezoelectric actuator. Theoretical analysis is done on the static and dynamic characteristics of the structure, differential equations are presented, and it is also verified by the finite element method. It's proved by experiments that the output displacement of the structure is 293 μm and its resonant frequency is 312 Hz.展开更多
Considering magneto-electro-elastic thin plate, the von Karman plate theory of large deflection and the geometric nonlinearity, the mathematical model of nonlinear undamped forced vibration is established. Making use ...Considering magneto-electro-elastic thin plate, the von Karman plate theory of large deflection and the geometric nonlinearity, the mathematical model of nonlinear undamped forced vibration is established. Making use of the improved Lindstedt-Poincare (L-P) method, the undamped forced vibration problem is solved, and the amplitude-frequency response equation of thin plate is obtained. Furthermore, the amplitude frequency response curves of system under different condi- tions are obtained by numerical simulation. The results show that the thickness of the plate, mechanical excitation, parame- ter e, pure piezoelectric material of BaTiO3, pure piezomagnetic material of CoFe2 04, different magneto-electro-elastic ma- terials of BaTiO3/CoFe2 04 and Terfenol-D/PZT will have an impact on the system frequency response. The main effects in- volve principal resonance interval, spring stiffness characteristic and amplitude jumping phenomena.展开更多
The indirect boundary element method (IBEM) is used to study the surface motion of an alluvial valley in layered half-space for incident plane P-waves based on Wolf’s theory. Firstly, the free field response can be s...The indirect boundary element method (IBEM) is used to study the surface motion of an alluvial valley in layered half-space for incident plane P-waves based on Wolf’s theory. Firstly, the free field response can be solved by the direct stiffness method, and the scattering wave response is calculated by Green’s functions of distributed loads acting on inclined lines in a layered half-space. The method is verified by comparing its results with literature and numerical analyses are performed by taking the amplification of incident plane P-waves by an alluvial valley in one soil layer resting on bedrock as an example. The results show that there exist distinct differences between the wave amplification by an alluvial valley embedded in layered half-space and that in homogeneous half-space and there is interaction between the valley and the soil layer. The amplitudes are relatively large when incident frequencies are close to the soil layer’s resonant frequencies.展开更多
This paper presents the effects of surface finish and treatment on the high cycle fatigue behaviour of vibrating cylinder block of a new two-stroke free piston engine at complex variable amplitude loading conditions u...This paper presents the effects of surface finish and treatment on the high cycle fatigue behaviour of vibrating cylinder block of a new two-stroke free piston engine at complex variable amplitude loading conditions using frequency response approach. Finite element modelling and frequency response analysis was conducted using finite element analysis software Package MSC.PATRAN/MSC.NASTRAN and fatigue life prediction was carded out using MSC.FATIGUE software. Based on the finite element results, different frequency response approach was applied to predict the cylinder block fatigue life. Results for different load histories and material combinations are also discussed. Results indicated great effects for all surface finish and treatment. It is concluded that polished and cast surface finish conditions give the highest and lowest cylinder block lives, respectively; and that Nitrided treatment leads to longest cylinder block life. The results were used to draw contour plots of fatigue life and damage in the worst or most damaging case.展开更多
A geometrical parameters optimization and reducers selection method was proposed for robotic manipulators design. The Lagrangian approach was employed in deriving the dynamic model of a two-DOF manipulator. The flexib...A geometrical parameters optimization and reducers selection method was proposed for robotic manipulators design. The Lagrangian approach was employed in deriving the dynamic model of a two-DOF manipulator. The flexibility of links and joints was taken into account in the mechanical structure dimensions optimization and reducers selection, in which Timoshenko model was used to discretize the hollow links. Two criteria, i.e. maximization of fundamental frequency and minimization of self-mass/load ratio, were utilized to optimize the manipulators. The NSGA-II (fast elitist nondominated sorting genetic algorithms) was employed to solve the multi-objective optimization problem. How the joints flexibility affects the manipulators design was analyzed and shown in the numerical analysis example. The results indicate that simultaneous consideration of the joints and the links flexibility is very necessary for manipulators optimal design. Finally, several optimal combinations were provided. The effectiveness of the optimization method was proved by comparing with ADAMS simulation results. The self-mass/load ratio error of the two methods is within 10%. The maximum error of the natural frequency by the two methods is 23.74%. The method proposed in this work provides a fast and effective pathway for manipulator design and reducers selection.展开更多
The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In...The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In this paper,a numerical model for the study of a particle screening process using the DEM is presented.Special attention was paid to the modeling of a vibrating screen that allows particles to pass through,or to rebound,when approaching the screen surface.Inferences concerning screen length and vibrating frequency as they relate to screening efficiency were studied.The conclusions were:three-dimensional simulation of screening efficiency along the screen length follows an exponential distribution;when the sieve vibrates over a certain frequency range the screening efficiency is stable;and,higher vibration frequencies can improve the handling capacity of the screening machine.展开更多
An accurate method to solve the daynes Cummings (J-C) Hamiltonian has been investigated here. The phenomenon of atomic collapse and revival predicted by Jaynes-Cummings model is demonstrated. Solutions are consis- t...An accurate method to solve the daynes Cummings (J-C) Hamiltonian has been investigated here. The phenomenon of atomic collapse and revival predicted by Jaynes-Cummings model is demonstrated. Solutions are consis- tent with the precious such as using the operator method. Furthermore, the Jaynes-Cummings Hamiltonian including the anti-rotating term is also solved precisely using this accurate way so that results agree with experiments better. Essences of the anti-rotating term are revealed. We discuss the relations of the phenomenon of atomic collapse and revival with the average photons number, the light field phase angle, the resonant frequency, and the size of coupling constant. The discussions may make one select suitable conditions to carry out experiment well and study the virtual light field effect on cavity quantum electrodynamics.展开更多
In order to enable a wind tunnel support to have a high enough natural frequency to prevent experiencing mechanical resonance and excessive vibration displacement, five kinds of wind tunnel support structures have bee...In order to enable a wind tunnel support to have a high enough natural frequency to prevent experiencing mechanical resonance and excessive vibration displacement, five kinds of wind tunnel support structures have been simulated and analyzed individually under five different load conditions by means of a nonlinear finite element numerical method. With natural frequency and three directions vibration displacement given, simulation and analyses indicated that additional supports is more beneficial than heightening the rigidity of steel reinforced concrete in support pillars and adopting steel wrappers on the pillars to increase natural frequency of support structure. Increasing the rigidity of steel reinforced concrete, adopting steel wrappers and providing additional supports are all helpful in reducing three directions vibration Max displacement. and additional supports are comparatively more effective. Therefore, a structure scheme with steel reinforced concrete support pillars, steel wrappers and additional supports should be adopted in practical wind tunnel support construction.展开更多
Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contributio...Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG- VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm^-1 spectral peak of the S- and R-limonene liquid surfaces are (23.7±0.4)% and (-25.4±1.3)%, respectively.展开更多
This paper proposes a numerical methodology for the prediction of the first three modes of vibration of an electric motor fixed on a rigid base. A deep literature review supported the production of four ad hoc prototy...This paper proposes a numerical methodology for the prediction of the first three modes of vibration of an electric motor fixed on a rigid base. A deep literature review supported the production of four ad hoc prototypes that aided the development of the proposed approach. Tests carried out with the prototypes led to the procurement of the modal parameters be used to calibrate the numerical models, as well as the FRF (frequency response function) curves be used to validate the numerical solution. The validated model allowed structural changes to be then promoted on the prototypes, in order to make them more robust to variations in manufacturing and assembling processes. The mentioned adjustments and structural changes were accomplished by means of a process of structural optimization using Genetic Algorithm. The solution was developed based on the commercial finite element code ANSYS. The practical results obtained in this study show that a numerical model for modal analysis of an electric motor fixed on a rigid base with errors less than 3% for the first three modes of vibration can be achieved, allowing positive structural changes to be performed in the machine design that result in the minimization of manufacturing reworks associated with the dynamic behavior of the studied motor.展开更多
Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 templa...Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 template. By changing the sizes of SiO_2 microspheres, a series of HFC microspheres with variable cavity sizes were obtained to study the relationship between cavity size and microwave absorbing(MA) performance for the first time. The morphology and structure of samples were characterized in detail. The results showed that the MA performance of HFC sample depended on its cavity size. In particular, the hollow structure was good for improving MA performance and could make MA move to the high-frequency region. More importantly, as the cavity size increases, the resonance frequency of HFC-i(i=1,2, 3, 4) samples moved to a low frequency, and the optimal matching thickness of HFC-i samples was increasing. Among all HFC-i samples, HFC-3 showed the most excellent MA performance,which could be mainly explained by the quarter-wavelength matching model, intrinsical magnetic and dielectric loss. Furthermore,the MA performance of HFC mixture blended by the equal mass fraction of HFC-2, HFC-3 and HFC-4 was the comprehensive results of three HFC-i samples. All the above suggested that the cavity size in HFC sample had a great influence on the MA performance.展开更多
An ultra-accurate isogeometric dynamic analysis is presented.The key ingredient of the proposed methodology is the development of isogeometric higher order mass matrix.A new one-step method is proposed for the constru...An ultra-accurate isogeometric dynamic analysis is presented.The key ingredient of the proposed methodology is the development of isogeometric higher order mass matrix.A new one-step method is proposed for the construction of higher order mass matrix.In this approach,an adjustable mass matrix is formulated through introducing a set of mass parameters into the consistent mass matrix under the element mass conservation condition.Then the semi-discrete frequency derived from the free vibration equation with the adjustable mass matrix is served as a measure to optimize the mass parameters.In 1D analysis,it turns out that the present one-step method can perfectly recover the existing reduced bandwidth mass matrix and the higher order mass matrix by choosing different mass parameters.However,the employment of the proposed one-step method to the2D membrane problem yields a remarkable gain of solution accuracy compared with the higher order mass matrix generated by the original two-step method.Subsequently a full-discrete isogeometric transient analysis algorithm is presented by using the Newmark time integration scheme and the higher order mass matrix.The full-discrete frequency is derived to assess the accuracy of space-time discretization.Finally a set of numerical examples are presented to evaluate the accuracy of the proposed method,which show that very favorable solution accuracy is achieved by the present dynamic isogeometric analysis with higher order mass formulation compared with that obtained from the standard consistent mass approach.展开更多
FT-IR and Raman spectra of 1-cyclopentylpiperazine(1cppp)have been experimentally examined in the region of 4000–200cm-1.The optimized geometric parameters,conformational equilibria,normal mode frequencies and corres...FT-IR and Raman spectra of 1-cyclopentylpiperazine(1cppp)have been experimentally examined in the region of 4000–200cm-1.The optimized geometric parameters,conformational equilibria,normal mode frequencies and corresponding vibrational assignments of 1cppp(C9H18N2)are theoretically examined by means of B3LYP hybrid density functional theory(DFT)method together with 6-31++G(d,p)basis set.On the basis of potential energy distribution(PED)reliable vibrational assignments have been made and the thermodynamics functions,highest occupied and lowest unoccupied molecular orbitals(HOMO and LUMO)of 1cppp have been predicted.Calculations are employed for four different conformations in C1 and Cs point groups of 1cppp in gas phase.Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters,vibrational frequencies and assignments.Furthermore,C1(equatorial-axial)point group has been found as the most stable conformer of 1cppp.展开更多
文摘Piezoelectric actuator has high stiffness, high frequency and infinite control precision, but a short output displacement which is often 1/1 000 of its length. In order to meet the requirements that tools feeding should be long-travel, high-frequency and high-precision in non-circular precision turning, a new one-freedom flexure hinge structure is put forward to amplify the output displacement of piezoelectric actuator. Theoretical analysis is done on the static and dynamic characteristics of the structure, differential equations are presented, and it is also verified by the finite element method. It's proved by experiments that the output displacement of the structure is 293 μm and its resonant frequency is 312 Hz.
基金National Natural Science Foundation of China(No.11202190)Scientific Research Staring Foundation for the Returned Overseas Chinese Scholars,Ministry of Education,ChinaResearch Project Supported by Shanxi Scholarship Council of China(No.2013-085)
文摘Considering magneto-electro-elastic thin plate, the von Karman plate theory of large deflection and the geometric nonlinearity, the mathematical model of nonlinear undamped forced vibration is established. Making use of the improved Lindstedt-Poincare (L-P) method, the undamped forced vibration problem is solved, and the amplitude-frequency response equation of thin plate is obtained. Furthermore, the amplitude frequency response curves of system under different condi- tions are obtained by numerical simulation. The results show that the thickness of the plate, mechanical excitation, parame- ter e, pure piezoelectric material of BaTiO3, pure piezomagnetic material of CoFe2 04, different magneto-electro-elastic ma- terials of BaTiO3/CoFe2 04 and Terfenol-D/PZT will have an impact on the system frequency response. The main effects in- volve principal resonance interval, spring stiffness characteristic and amplitude jumping phenomena.
基金Supported by National Natural Science Foundation of China (No. 50978156 and No. 50908183)
文摘The indirect boundary element method (IBEM) is used to study the surface motion of an alluvial valley in layered half-space for incident plane P-waves based on Wolf’s theory. Firstly, the free field response can be solved by the direct stiffness method, and the scattering wave response is calculated by Green’s functions of distributed loads acting on inclined lines in a layered half-space. The method is verified by comparing its results with literature and numerical analyses are performed by taking the amplification of incident plane P-waves by an alluvial valley in one soil layer resting on bedrock as an example. The results show that there exist distinct differences between the wave amplification by an alluvial valley embedded in layered half-space and that in homogeneous half-space and there is interaction between the valley and the soil layer. The amplitudes are relatively large when incident frequencies are close to the soil layer’s resonant frequencies.
基金Project (No. 03-02-02-0056 PR0025/04-03) supported by Ministry of Science, Technology and Innovation, Malaysia
文摘This paper presents the effects of surface finish and treatment on the high cycle fatigue behaviour of vibrating cylinder block of a new two-stroke free piston engine at complex variable amplitude loading conditions using frequency response approach. Finite element modelling and frequency response analysis was conducted using finite element analysis software Package MSC.PATRAN/MSC.NASTRAN and fatigue life prediction was carded out using MSC.FATIGUE software. Based on the finite element results, different frequency response approach was applied to predict the cylinder block fatigue life. Results for different load histories and material combinations are also discussed. Results indicated great effects for all surface finish and treatment. It is concluded that polished and cast surface finish conditions give the highest and lowest cylinder block lives, respectively; and that Nitrided treatment leads to longest cylinder block life. The results were used to draw contour plots of fatigue life and damage in the worst or most damaging case.
基金Project(2009AA04Z216) supported by the National High-Tech Research and Development Program (863 Program) of ChinaProject(2009ZX04013-011) supported by the National Science and Technology Major Project of ChinaProject supported by the HIT Oversea Talents Introduction Program,China
文摘A geometrical parameters optimization and reducers selection method was proposed for robotic manipulators design. The Lagrangian approach was employed in deriving the dynamic model of a two-DOF manipulator. The flexibility of links and joints was taken into account in the mechanical structure dimensions optimization and reducers selection, in which Timoshenko model was used to discretize the hollow links. Two criteria, i.e. maximization of fundamental frequency and minimization of self-mass/load ratio, were utilized to optimize the manipulators. The NSGA-II (fast elitist nondominated sorting genetic algorithms) was employed to solve the multi-objective optimization problem. How the joints flexibility affects the manipulators design was analyzed and shown in the numerical analysis example. The results indicate that simultaneous consideration of the joints and the links flexibility is very necessary for manipulators optimal design. Finally, several optimal combinations were provided. The effectiveness of the optimization method was proved by comparing with ADAMS simulation results. The self-mass/load ratio error of the two methods is within 10%. The maximum error of the natural frequency by the two methods is 23.74%. The method proposed in this work provides a fast and effective pathway for manipulator design and reducers selection.
基金Project 2006HZ0002-2 supported by the Special Topic Fund of Key Science and Technology of Fujian Province
文摘The discrete element method(DEM) has been widely used to simulate microscopic interactions between particles.Screening is a deeply complicated process when considering the law of motion for the particles,themselves.In this paper,a numerical model for the study of a particle screening process using the DEM is presented.Special attention was paid to the modeling of a vibrating screen that allows particles to pass through,or to rebound,when approaching the screen surface.Inferences concerning screen length and vibrating frequency as they relate to screening efficiency were studied.The conclusions were:three-dimensional simulation of screening efficiency along the screen length follows an exponential distribution;when the sieve vibrates over a certain frequency range the screening efficiency is stable;and,higher vibration frequencies can improve the handling capacity of the screening machine.
基金Supported by the Natural Science Foundation of Hunan Province under Grant No.09JJ6011the Natural Science Foundation of Education Department of Hunan Province under Grant Nos.10A100 and 07C528
文摘An accurate method to solve the daynes Cummings (J-C) Hamiltonian has been investigated here. The phenomenon of atomic collapse and revival predicted by Jaynes-Cummings model is demonstrated. Solutions are consis- tent with the precious such as using the operator method. Furthermore, the Jaynes-Cummings Hamiltonian including the anti-rotating term is also solved precisely using this accurate way so that results agree with experiments better. Essences of the anti-rotating term are revealed. We discuss the relations of the phenomenon of atomic collapse and revival with the average photons number, the light field phase angle, the resonant frequency, and the size of coupling constant. The discussions may make one select suitable conditions to carry out experiment well and study the virtual light field effect on cavity quantum electrodynamics.
文摘In order to enable a wind tunnel support to have a high enough natural frequency to prevent experiencing mechanical resonance and excessive vibration displacement, five kinds of wind tunnel support structures have been simulated and analyzed individually under five different load conditions by means of a nonlinear finite element numerical method. With natural frequency and three directions vibration displacement given, simulation and analyses indicated that additional supports is more beneficial than heightening the rigidity of steel reinforced concrete in support pillars and adopting steel wrappers on the pillars to increase natural frequency of support structure. Increasing the rigidity of steel reinforced concrete, adopting steel wrappers and providing additional supports are all helpful in reducing three directions vibration Max displacement. and additional supports are comparatively more effective. Therefore, a structure scheme with steel reinforced concrete support pillars, steel wrappers and additional supports should be adopted in practical wind tunnel support construction.
文摘Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG- VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm^-1 spectral peak of the S- and R-limonene liquid surfaces are (23.7±0.4)% and (-25.4±1.3)%, respectively.
文摘This paper proposes a numerical methodology for the prediction of the first three modes of vibration of an electric motor fixed on a rigid base. A deep literature review supported the production of four ad hoc prototypes that aided the development of the proposed approach. Tests carried out with the prototypes led to the procurement of the modal parameters be used to calibrate the numerical models, as well as the FRF (frequency response function) curves be used to validate the numerical solution. The validated model allowed structural changes to be then promoted on the prototypes, in order to make them more robust to variations in manufacturing and assembling processes. The mentioned adjustments and structural changes were accomplished by means of a process of structural optimization using Genetic Algorithm. The solution was developed based on the commercial finite element code ANSYS. The practical results obtained in this study show that a numerical model for modal analysis of an electric motor fixed on a rigid base with errors less than 3% for the first three modes of vibration can be achieved, allowing positive structural changes to be performed in the machine design that result in the minimization of manufacturing reworks associated with the dynamic behavior of the studied motor.
基金supported by the National Natural Science Foundation of China (20104017)the College Students’ Science and Technology Innovation Activities Plan of Zhejiang (2014R404056)
文摘Uniform core-shell SiO2@Fe_3O_4@C microspheres were prepared by a one-step hydrothermal method with SiO_2 microspheres as the template, and the hollow Fe_3O_4@C(HFC) microspheres were achieved via etching SiO_2 template. By changing the sizes of SiO_2 microspheres, a series of HFC microspheres with variable cavity sizes were obtained to study the relationship between cavity size and microwave absorbing(MA) performance for the first time. The morphology and structure of samples were characterized in detail. The results showed that the MA performance of HFC sample depended on its cavity size. In particular, the hollow structure was good for improving MA performance and could make MA move to the high-frequency region. More importantly, as the cavity size increases, the resonance frequency of HFC-i(i=1,2, 3, 4) samples moved to a low frequency, and the optimal matching thickness of HFC-i samples was increasing. Among all HFC-i samples, HFC-3 showed the most excellent MA performance,which could be mainly explained by the quarter-wavelength matching model, intrinsical magnetic and dielectric loss. Furthermore,the MA performance of HFC mixture blended by the equal mass fraction of HFC-2, HFC-3 and HFC-4 was the comprehensive results of three HFC-i samples. All the above suggested that the cavity size in HFC sample had a great influence on the MA performance.
基金supported by the National Natural Science Foundation of China(Grant No.11222221)
文摘An ultra-accurate isogeometric dynamic analysis is presented.The key ingredient of the proposed methodology is the development of isogeometric higher order mass matrix.A new one-step method is proposed for the construction of higher order mass matrix.In this approach,an adjustable mass matrix is formulated through introducing a set of mass parameters into the consistent mass matrix under the element mass conservation condition.Then the semi-discrete frequency derived from the free vibration equation with the adjustable mass matrix is served as a measure to optimize the mass parameters.In 1D analysis,it turns out that the present one-step method can perfectly recover the existing reduced bandwidth mass matrix and the higher order mass matrix by choosing different mass parameters.However,the employment of the proposed one-step method to the2D membrane problem yields a remarkable gain of solution accuracy compared with the higher order mass matrix generated by the original two-step method.Subsequently a full-discrete isogeometric transient analysis algorithm is presented by using the Newmark time integration scheme and the higher order mass matrix.The full-discrete frequency is derived to assess the accuracy of space-time discretization.Finally a set of numerical examples are presented to evaluate the accuracy of the proposed method,which show that very favorable solution accuracy is achieved by the present dynamic isogeometric analysis with higher order mass formulation compared with that obtained from the standard consistent mass approach.
文摘FT-IR and Raman spectra of 1-cyclopentylpiperazine(1cppp)have been experimentally examined in the region of 4000–200cm-1.The optimized geometric parameters,conformational equilibria,normal mode frequencies and corresponding vibrational assignments of 1cppp(C9H18N2)are theoretically examined by means of B3LYP hybrid density functional theory(DFT)method together with 6-31++G(d,p)basis set.On the basis of potential energy distribution(PED)reliable vibrational assignments have been made and the thermodynamics functions,highest occupied and lowest unoccupied molecular orbitals(HOMO and LUMO)of 1cppp have been predicted.Calculations are employed for four different conformations in C1 and Cs point groups of 1cppp in gas phase.Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters,vibrational frequencies and assignments.Furthermore,C1(equatorial-axial)point group has been found as the most stable conformer of 1cppp.