The reasonable dissociation limit of the A^1∑＋ state ^7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configurat...The reasonable dissociation limit of the A^1∑＋ state ^7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time, The whole potential energy curve and the dipole moment function for the A^1∑＋ state are calculated over a wide internuclear separation range from about 0.1 to 1.4 nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of Re=0.2487 nm and De=1.064eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of ωeXe=-4.7158cm^-1 and αe=0.08649cm^-1, respectively. The vertical excitation energy from the ground to the A^1∑＋ state is calculated and the value is of 3.613eV at 0.15875nm （the equilibrium position of the ground state）. The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm^-1 about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A^1∑＋ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.展开更多
A new algorithm using orthogonal polynomials and sample moments was presented for estimating probability curves directly from experimental or field data of rock variables. The moments estimated directly from a sample ...A new algorithm using orthogonal polynomials and sample moments was presented for estimating probability curves directly from experimental or field data of rock variables. The moments estimated directly from a sample of observed values of a random variable could be conventional moments (moments about the origin or central moments) and probability-weighted moments (PWMs). Probability curves derived from orthogonal polynomials and conventional moments are probability density functions (PDF), and probability curves derived from orthogonal polynomials and PWMs are inverse cumulative density functions (CDF) of random variables. The proposed approach is verified by two most commonly-used theoretical standard distributions: normal and exponential distribution. Examples from observed data of uniaxial compressive strength of a rock and concrete strength data are presented for illustrative purposes. The results show that probability curves of rock variable can be accurately derived from orthogonal polynomials and sample moments. Orthogonal polynomials and PWMs enable more secure inferences to be made from relatively small samples about an underlying probability curve.展开更多
An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （M...An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （MRCI） plus Davidsoncorrections （MRCI＋Q） approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K.3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋and3^4∑＋states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves （PECs） calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv′v″, Einstein coefficients Av′v″, and the radiative lifetimesτ′for the2^2∑＋-X2∑＋,3^2∑＋-X2∑＋,and 2^4∏-1^4∏ transitions are predictedat the same time.展开更多
We present a simulation of the magnetization curves, energy, probability, and torque landscapes of uniaxial systems with up to five anisotropy constants. The total energy used in the simulation is the sum of the aniso...We present a simulation of the magnetization curves, energy, probability, and torque landscapes of uniaxial systems with up to five anisotropy constants. The total energy used in the simulation is the sum of the anisotropy and Zeeman energies. The exchange interaction is not considered in the present work in which we treat single-domain-particle systems within a classical mechanics-based model. Diverse features of the calculated magnetization curves are highlighted for the studied systems. These diverse features are strongly dependent on the sign and magnitude of the simulation parameters.The model is versatile enough to handle both hypothetical and real material systems, e.g. HoFe（11）Ti and Y2Co（17）.展开更多
Based on the calculation of the characteristic parameters by moment method, the curved surface dipoles are optimized by an optimization method, the maximum directivities of some V-curved and Gauss-curved surface dipol...Based on the calculation of the characteristic parameters by moment method, the curved surface dipoles are optimized by an optimization method, the maximum directivities of some V-curved and Gauss-curved surface dipoles are given.展开更多
Short period surface waves generated by a local earthquake recorded by broadband seismometers at distances of about 186 to 778 km from the earthquake’s epicenter located in Cameroon (Central Africa) were processed fo...Short period surface waves generated by a local earthquake recorded by broadband seismometers at distances of about 186 to 778 km from the earthquake’s epicenter located in Cameroon (Central Africa) were processed for group velocity maps and dispersion waveforms using the frequency time analysis (FTAN) method. The resulting group velocity fundamental modes of the extracted Rayleigh and Love waves were used for a joint amplitude spectral and P polarity inversion using moment tensor inversion. The corresponding group velocity dispersion curves, the residual as a function of depth, the amplitude spectra and the moment tensor solutions of the regions from the epicenter to the different stations up to a depth of about 10 km were obtained.展开更多
The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with David...The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency ωe , the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated for the considered electronic states up to the vibration level v = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement.展开更多
Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential en- ergy curves of 20 electronic states in the representation 2S+1Λ(±)of the molecule SiO have been ca...Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential en- ergy curves of 20 electronic states in the representation 2S+1Λ(±)of the molecule SiO have been calculated. By fitting these potential energy curves to a polynomial around the equilibrium internuclear distance re, the harmonic frequency ωe, the rotational constant Be, and the electronic energy with respect to the ground state Te have been calculated. For the considered electronic states the permanent dipole moment μ have been plotted versus the internuclear distance r. Based on the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated. The comparison of these values to the experimental and theoretical results available in the literature is presented. In the present work 8 higher electronic states have been studied theoretically for the first time.展开更多
This paper reports on two sets of centrifuge model tests of wind turbines in dry sand and saturated sand subjected to earthquake sequences.The wind turbine system is composed of a single pile foundation and a wind tur...This paper reports on two sets of centrifuge model tests of wind turbines in dry sand and saturated sand subjected to earthquake sequences.The wind turbine system is composed of a single pile foundation and a wind turbine.All tests were applied with liquefaction experiments and analysis projects(LEAP)waves to simplify the analysis.The objectives of the tests are to investigate:(1)the influence of earthquake history on the seismic response of wind turbines;(2)the influence of earthquake history on the dynamic pile-soil interaction;and(3)the influence of two different foundation types on the seismic response of wind turbines.The tests indicated that earthquake history has a significant influence on the natural frequency of the pile and the soil around the pile in the saturated sand,but has no obvious influence on the dry sand.The shear modulus of the soil and the acceleration amplification factor of the pile top in both tests increased and the maximum bending moment envelope of the single pile foundation shrunk.The stiffness of the p-y curve in saturated sand was increased by the earthquake history,while that in dry sand was not significantly affected.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）, the Natural Science Foundation of Henan Province, China （Grant No 2006,140008） and Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002）.Acknowledgement We heartily thank Professor Zhu Zheng-He at Sichuan University for his helpful discussion about the reasonable dissociation limits during the planning stage of these calculations.
文摘The reasonable dissociation limit of the A^1∑＋ state ^7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time, The whole potential energy curve and the dipole moment function for the A^1∑＋ state are calculated over a wide internuclear separation range from about 0.1 to 1.4 nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of Re=0.2487 nm and De=1.064eV, respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of ωeXe=-4.7158cm^-1 and αe=0.08649cm^-1, respectively. The vertical excitation energy from the ground to the A^1∑＋ state is calculated and the value is of 3.613eV at 0.15875nm （the equilibrium position of the ground state）. The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm^-1 about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A^1∑＋ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.
文摘A new algorithm using orthogonal polynomials and sample moments was presented for estimating probability curves directly from experimental or field data of rock variables. The moments estimated directly from a sample of observed values of a random variable could be conventional moments (moments about the origin or central moments) and probability-weighted moments (PWMs). Probability curves derived from orthogonal polynomials and conventional moments are probability density functions (PDF), and probability curves derived from orthogonal polynomials and PWMs are inverse cumulative density functions (CDF) of random variables. The proposed approach is verified by two most commonly-used theoretical standard distributions: normal and exponential distribution. Examples from observed data of uniaxial compressive strength of a rock and concrete strength data are presented for illustrative purposes. The results show that probability curves of rock variable can be accurately derived from orthogonal polynomials and sample moments. Orthogonal polynomials and PWMs enable more secure inferences to be made from relatively small samples about an underlying probability curve.
基金Project supported by the National Natural Science Foundation of China(Grant No.11647075)the Scientific Research Fund of Sichuan Provincial Education Department,China(Grant No.14ZB0284)the Scientific Research Key Project of Yibin University,China(Grant No.2013QD09)
文摘An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （MRCI） plus Davidsoncorrections （MRCI＋Q） approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K.3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋and3^4∑＋states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves （PECs） calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv′v″, Einstein coefficients Av′v″, and the radiative lifetimesτ′for the2^2∑＋-X2∑＋,3^2∑＋-X2∑＋,and 2^4∏-1^4∏ transitions are predictedat the same time.
文摘We present a simulation of the magnetization curves, energy, probability, and torque landscapes of uniaxial systems with up to five anisotropy constants. The total energy used in the simulation is the sum of the anisotropy and Zeeman energies. The exchange interaction is not considered in the present work in which we treat single-domain-particle systems within a classical mechanics-based model. Diverse features of the calculated magnetization curves are highlighted for the studied systems. These diverse features are strongly dependent on the sign and magnitude of the simulation parameters.The model is versatile enough to handle both hypothetical and real material systems, e.g. HoFe（11）Ti and Y2Co（17）.
文摘Based on the calculation of the characteristic parameters by moment method, the curved surface dipoles are optimized by an optimization method, the maximum directivities of some V-curved and Gauss-curved surface dipoles are given.
文摘Short period surface waves generated by a local earthquake recorded by broadband seismometers at distances of about 186 to 778 km from the earthquake’s epicenter located in Cameroon (Central Africa) were processed for group velocity maps and dispersion waveforms using the frequency time analysis (FTAN) method. The resulting group velocity fundamental modes of the extracted Rayleigh and Love waves were used for a joint amplitude spectral and P polarity inversion using moment tensor inversion. The corresponding group velocity dispersion curves, the residual as a function of depth, the amplitude spectra and the moment tensor solutions of the regions from the epicenter to the different stations up to a depth of about 10 km were obtained.
文摘The potential energy curves have been investigated for the 40 lowest electronic states in the 2s+1Λ(±)representation below 25000 cm-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency ωe , the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated for the considered electronic states up to the vibration level v = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement.
文摘Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential en- ergy curves of 20 electronic states in the representation 2S+1Λ(±)of the molecule SiO have been calculated. By fitting these potential energy curves to a polynomial around the equilibrium internuclear distance re, the harmonic frequency ωe, the rotational constant Be, and the electronic energy with respect to the ground state Te have been calculated. For the considered electronic states the permanent dipole moment μ have been plotted versus the internuclear distance r. Based on the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points rmin and rmax have been calculated. The comparison of these values to the experimental and theoretical results available in the literature is presented. In the present work 8 higher electronic states have been studied theoretically for the first time.
基金Basic Science Center Program for Multiphase Media Evolution in Hypergravity of the National Natural Science Foundation of China under Grant No.51988101the National Natural Science Foundation of China under Grant No.51808490。
文摘This paper reports on two sets of centrifuge model tests of wind turbines in dry sand and saturated sand subjected to earthquake sequences.The wind turbine system is composed of a single pile foundation and a wind turbine.All tests were applied with liquefaction experiments and analysis projects(LEAP)waves to simplify the analysis.The objectives of the tests are to investigate:(1)the influence of earthquake history on the seismic response of wind turbines;(2)the influence of earthquake history on the dynamic pile-soil interaction;and(3)the influence of two different foundation types on the seismic response of wind turbines.The tests indicated that earthquake history has a significant influence on the natural frequency of the pile and the soil around the pile in the saturated sand,but has no obvious influence on the dry sand.The shear modulus of the soil and the acceleration amplification factor of the pile top in both tests increased and the maximum bending moment envelope of the single pile foundation shrunk.The stiffness of the p-y curve in saturated sand was increased by the earthquake history,while that in dry sand was not significantly affected.
