Improved Calculation of Vibrational Energy Levels in F2 Molecule using the RKR Method

The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.

Intermolecular Vibrational Energy Transfers in Melts and Solutions

Resonant and nonresonant intermolecular vibrational energy transfers in Gdm- SCN/KSCN=1/1, GdmSCN/KS^13CN=1/1 and GdmSCN/KS^13C^15N=1/1 mixed crystals in melts and in aqueous solutions are studied with the two dimensional infrared spectroscopy. The energy transfers in the samples are slower with a larger energy donor/acceptor gap, independent of the Raman spectra. The energy gap dependences of the nonresonant energy transfers cannot be described by the phonon compensation mechanism. Instead, the experi- mental energy gap dependences can be quantitatively described by the dephasing mechanism. Temperature dependences of resonant and nonresonant energy transfer rates in the melts are also consistent with the prediction of the dephasing mechanism. The series of results suggest that the dephasing mechanism can be dominant not only in solutions, but also in melts （pure liquids without solvents）, only if the molecular motions （translations and rotations） are much faster than the nonresonant energy transfer processes.

Distribution of Vibrational Energy Levels of Protein Molecular Chains

The distributions of the quantum vibrational energy levels of the protein molecular chain are found by the discretely nonlinear Schr?dinger equation appropriate to protein obtained from the Davydov theory. The results calculated by this method are basically consistent with the experimental values. Furthermore, the energy spectra at high excited states have also been obtained for the molecular chain which is helpful in researching the properties of infrared absorption and Raman scattering of the protein molecules.

Direct Vibrational Energy Transfer in Monomeric Water Probed with Ultrafast Two Dimensional Infrared Spectroscopy

Vibrational relaxation dynamics of monomeric water molecule dissolved in d-chloroform solution were revisited using the two dimensional Infrared （2D IR） spectroscopy. The vibrational lifetime of OH bending in monomeric water shows a bi-exponential decay. The fast compo- nent （T1=（1.2±0.1） ps） is caused by the rapid population equilibration between the vibrational modes of the monomeric water molecule. The slow component （T2=（26.4±0.2） ps） is mainly caused by the vibrational population decay of OH bending mode. The reorientation of the OH bending in monomeric water is determined with a time constant of t=（1.2±0.1） ps which is much faster than the rotational dynamics of water molecules in the bulk solution. Furthermore, we are able to reveal the direct vibrational energy transfer from OH stretching to OH bending in monomeric water dissolved in d-chloroform for the first time. The vibrational coupling and relative orientation of transition dipole moment between OH bending and stretching that effect their intra-molecular vibrational energy transfer rates are discussed in detail.

Vibrational Spectra and Potential Energy Surface for Electronic Ground State of Jet-Cooled Molecule S2O

The vibration states of transition molecule S2O, including both bending and stretching vibrations, are studied in the framework of dynamical symmetry groups . We get all the vibration spectra of S2O by fitting 22 spectra data with 10 parameters. The fitting rms of the Hamiltonian is 2.12 cm-1. With the parameters and Lie algebraic theory, we give the analytical expression of the potential energy surface, which helps us to calculate the dissociation energy and force constants of S2O in the electronic ground state.

Electron-Vibrational Energy Exchange in Nitrogen-Containing Plasma:a Comparison Between an Analytical Approach and a Kinetic Model

This paper investigates the electron-vibrational（e-V）energy exchange in nitrogencontaining plasma,which is very efficient in the case of gas discharge and high speed flow.Based on Harmonic oscillator approximation and the assumption of the e-V relaxation through a continuous series of Boltzmann distributions over the vibrational states,an analytic approach is derived from the proposed scaling relation of e-V transition rates.A full kinetic model is then investigated by numerically solving the state-to-state master equation for all vibrational levels.The analytical approach leads to a Landau-Teller（LT）-type equation for relaxation of vibrational energy,and predicts the relaxation time on the right order of magnitude.By comparison with the kinetic model,the LT-type equation is valid in typical electron temperatures in gas discharge.However,the analytical approach is not capable of describing the vibrational distribution function during the e-V process in which a full kinetic model is required.

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of halogen molecule

This paper obtains accurate vibrational spectroscopic constants and full vibrational energy spectrum by the al- gebraic method （AM） for some electronic states of halogen diatomic molecules. Motivated by the recent success of obtaining the dissociation energies of Li2 molecule by using a new analytical formula, it further extends the formula to study the dissociation energies of halogen diatomic molecules. The results show that the AM spectrum and the theoretical dissociation energies agree well with RKR data and experimental data respectively.

Theoretical study on the potential energy surface and vibrational energy levels of HXeI

The potential energy surface for the electronic ground state of the HXeI molecule is constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction（icMRCI＋Q）method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces.The three-body dissociation channel is found to be the dominate dissociation channel for HXeI.Based on the obtained potentials,vibrational energy levels of HXeI are calculated using the Lanczos algorithm.Our theoretical results are in excellent agreement with the available observed values.

An ab initio potential energy surface and vibrational energy levels of HXeBr

A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q） and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials, low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.

Theoretical Studies on the Potential Energy Surface and Vibrational Energy Levels of HXeBr

The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q）. The stabilities and dissociation barriers are identified from the potential energy surface. The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr. Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.

Dynamic responses of an energy harvesting system based on piezoelectric and electromagnetic mechanisms under colored noise

Because of the increasing demand for electrical energy,vibration energy harvesters(VEHs)that convert vibratory energy into electrical energy are a promising technology.In order to improve the efficiency of harvesting energy from environmental vibration,here we investigate a hybrid VEH.Unlike previous studies,this article analyzes the stochastic responses of the hybrid piezoelectric and electromagnetic energy harvesting system with viscoelastic material under narrow-band(colored)noise.Firstly,a mass-spring-damping system model coupled with piezoelectric and electromagnetic circuits under fundamental acceleration excitation is established,and analytical solutions to the dimensionless equations are derived.Then,the formula of the amplitude-frequency responses in the deterministic case and the first-order and secondorder steady-state moments of the amplitude in the stochastic case are obtained by using the multi-scales method.The amplitude-frequency analytical solutions are in good agreement with the numerical solutions obtained by the Monte Carlo method.Furthermore,the stochastic bifurcation diagram is plotted for the first-order steady-state moment of the amplitude with respect to the detuning frequency and viscoelastic parameter.Eventually,the influence of system parameters on mean-square electric voltage,mean-square electric current and mean output power is discussed.Results show that the electromechanical coupling coefficients,random excitation and viscoelastic parameter have a positive effect on the output power of the system.

Bayesian system identification and chaotic prediction from data for stochastic Mathieu-van der Pol-Duffing energy harvester

In this paper,the approximate Bayesian computation combines the particle swarm optimization and se-quential Monte Carlo methods,which identify the parameters of the Mathieu-van der Pol-Duffing chaotic energy harvester system.Then the proposed method is applied to estimate the coefficients of the chaotic model and the response output paths of the identified coefficients compared with the observed,which verifies the effectiveness of the proposed method.Finally,a partial response sample of the regular and chaotic responses,determined by the maximum Lyapunov exponent,is applied to detect whether chaotic motion occurs in them by a 0-1 test.This paper can provide a reference for data-based parameter iden-tification and chaotic prediction of chaotic vibration energy harvester systems.

Vibrational Spectra of Nonrigid Molecule HCP in an Algebraic Model

An algebraic Harniltonian for the two coupled nonlinear vibrations of highly excited nonrigid molecule HCP was presented. The Hamiltonian reduces to the conventional one in a limit which was expressed in terms of harmonic oscillator operators. It showed that the algebraic model can better reproduce the data than the conventional model by fitting the observed data of HCP.

Modeling and analysis of piezoelectric beam with periodically variable cross-sections for vibration energy harvesting

A bimorph piezoelectric beam with periodically variable cross-sections is used for the vibration energy harvesting. The effects of two geometrical parameters on the first band gap of this periodic beam are investigated by the generalized differential quadrature rule （GDQR） method. The GDQR method is also used to calculate the forced vibration response of the beam and voltage of each piezoelectric layer when the beam is subject to a sinusoidal base excitation. Results obtained from the analytical method are compared with those obtained from the finite element simulation with ANSYS, and good agreement is found. The voltage output of this periodic beam over its first band gap is calculated and compared with the voltage output of the uniform piezoelectric beam. It is concluded that this periodic beam has three advantages over the uniform piezoelectric beam, i.e., generating more voltage outputs over a wide frequency range, absorbing vibration, and being less weight.

Analysis on Output Power for Multi-direction Piezoelectric Vibration Energy Harvester

To predict the performance of multi-direction piezoelectric vibration energy harvester,an equation for calculating its output power is obtained based on elastic mechanics theory and piezoelectricity theory.Experiments are performed to verify theoretical analysis.When the excitation direction is along Y direction,a maximal output power about 0.139 mW can be harvested at a resistive load of 65kΩ and an excitation frequency of 136 Hz.Theoretical analysis agrees well with experimental results.Furthermore,the performance of multi-direction vibration energy harvester is experimentally tested.The results show that the multi-direction vibration energy harvester can harvest perfect energy as the excitation direction changes in XY plane,YZ plane,XZ plane and body diagonal plane of the harvester.

Design and dynamic analysis of integrated architecture for vibration energy harvesting including piezoelectric frame and mechanical amplifier

Vibration energy harvesters(VEHs) can transform ambient vibration energy to electricity and have been widely investigated as promising self-powered devices for wireless sensor networks, wearable sensors, and applications of a micro-electro-mechanical system(MEMS). However, the ambient vibration is always too weak to hinder the high energy conversion efficiency. In this paper, the integrated frame composed of piezoelectric beams and mechanical amplifiers is proposed to improve the energy conversion efficiency of a VEH. First, the initial structures of a piezoelectric frame(PF) and an amplification frame(AF) are designed. The dynamic model is then established to analyze the influence of key structural parameters on the mechanical amplification factor. Finite element simulation is conducted to study the energy harvesting performance, where the stiffness characteristics and power output in the cases of series and parallel load resistance are discussed in detail. Furthermore, piezoelectric beams with variable cross-sections are introduced to optimize and improve the energy harvesting efficiency. Advantages of the PF with the AF are illustrated by comparison with conventional piezoelectric cantilever beams. The results show that the proposed integrated VEH has a good mechanical amplification capability and is more suitable for low-frequency vibration conditions.

A comprehensive review of miniatured wind energy harvesters

Following the current rapid development of the Internet of Things(IoT)and wireless condition monitoring systems,energy harvesters which use ambient energy have become a key part of achieving an energy-autonomous system.Miniature wind energy harvesters have attracted widespread attention because of their great potential of power density as well as the rich availability of wind energy in many possible areas of application.This article provides readers with a glimpse into the state-of-the-art of miniature wind energy harvesters.The crucial factors for them to achieve high working efficiency under lower operational wind speed excitation are analyzed.Various potential energy coupling mechanisms are discussed in detail.Design approaches for broadening operational wind-speed-range given a variety of energy coupling mechanisms are also presented,as observed in the literature.Performance enhancement mechanisms including hydrodynamic configuration optimization,and non-linear vibration pick-up structure are reviewed.Conclusions are drawn and the outlook for each coupling mechanisms is presented.

A piezoelectric energy harvester based on internal resonance

A vibration-based energy harvester is essentially a resonator working in a limited frequency range.To increase the working frequency range is a challenging problem.This paper reveals a novel possibility for enhancing energy harvesting via internal resonance.An internal resonance energy harvester is proposed.The excitation is successively assumed as the Gaussian white noise,the colored noise defined by a second-order filter,the narrow-band noise,and exponentially correlated noise.The corresponding averaged root-meansquare output voltages are computed.Numerical results demonstrate that the internal resonance increases the operating bandwidth and the output voltage.

Studies on heteronuclear diatomic molecular dissociation energies using algebraic energy method

The algebraic energy method （AEM） is applied to the study of molecular dissociation energy De for 11 heteronuclear diatomic electronic states： a^3∑＋ state of NaK, X^2∑＋ state of XeBr, X^2∑＋ state of HgI, X^1∑＋ state of LiH, A3∏（1） state of IC1, X^1∑＋ state of CsH, A（3∏1） and B0＋（3∏） states of CIF, 21∏ state of KRb, X^1∑＋ state of CO, and c^3∑＋ state of NaK molecule. The results show that the values of De computed by using the AEM are satisfactorily accurate compared with experimental ones. The AEM can serve as an economic and useful tool to generate a reliable De within an allowed experimental error for the electronic states whose molecular dissociation energies are unavailable from the existing literature

Accurate studies of dissociation energies and vibrational energies on alkali metals

This paper studies full vibrational spectra {Ev} and molecular dissociation energies De by using conventional least-squares （LS） fitting and an algebraic method （AM） proposed recently for 10 diatomic electronic states of ^7Li2, Na2, NaK and NaLi molecules based on some known experimental vibrational energies in a subset [Ev^expt] respectively. Studies show that： （1） although both the full AM spectrum {Ev^AM} and the LS spectrum {Ev^LS} can reproduce the known experimental energies in [Ev^expt], the {EAM} is superior to the {Ev^LS} in that the high-lying AM vibrational energies which may not be available experimentally have better or much better accuracy than those LS counterparts in {Ev^LS}, and so is the AM dissociation energy De^AM; （2） the main source of the errors in the data obtained by using the LS fitting is that the fitting which is just a pure mathematical process does not use any physical criteria that must be satisfied by the full vibrational spectrum, while the AM method does. This study suggests that when fitting or solving a physical equation using a set of source data, it is important not only to apply a proper mathematical tool, but also to use correct physical criteria which measure the physical properties of the data, kick out those data having bigger errors, and impose conditional convergence on the numerical process.