小振幅海洋内波的演变、破碎和所致混合

利用基于谱方法和MPI并行运算的数值模式SpectralModel,直接数值模拟了三维小振幅海洋内波的演变、破碎和所致湍流混合,指出导致其不稳定而破碎的为PSI(parametric subharmonic instability)机制;对于内波破碎所致的湍流混合过程,分析了跨等密度面扩散系数kρ、混合效率γ、浮力通量谱、动能谱以及势能谱等统计性质:内波破碎前,kρ和γ保持低值水平,浮力通量谱值为负,且集中在低波数段;内波破碎后,kρ和γ迅速增大,最大值分别约为0.9×103m2/s和0.18,浮力通量谱值在低波数段为负值,在高波数段为正值,这是因为层化湍流中势能向小尺度运动传递和动能向小尺度运动传递相比更为有效。在内波破碎、强湍流混合阶段,势能谱存在一谱段满足kz3律,P(kz)=0.2N2kz3。此外,与二维模拟结果相比较,导致内波不稳定而破碎的均为PSI机制,kρ、浮力通量谱、势能谱变化趋势大体一致;但三维数值实验中,内波破碎时间提前,湍流衰减加快;KE谱在高波数部分下降速度相对减小,更接近于kz3。

Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex

The first three-dimensional interaction potential energy surface （PES） of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD（T）. The aug-cc-pVQZ basis sets are employed for all atoms, including an additional （3s3p2d2flg） set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr~ values. The seven model potentials are then used to construct the three- dimensional PES by interpolating along （r-re） using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given.

Six—Parameter Exponential—Type Potential and the Identity for the Exponential—Type Potentials

We propose a six-parameter exponential-type potential (SPEP), which has been shown to be a shape-invariant potential with a translation of parameters. For this reducible potential, the exact energy levels are obtained byusing the supersymmetric shape invariance technique. Choosing appropriate parameters, four classes of exponential-typepotentials and their exact energy spectra are reduced from the SPEP and a general energy level formula, respectively.Each class shows the identity except for the different definitions of parameters.

Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State

Potential energies of LiS（^2∏）, LiS-（^1E＋） and LiS＋ （^3E-） are calculated by using the multi- reference configuration interaction method including Davidson correction and the augmented correlation-consistent basis sets aug-cc-PV（X＋d）Z （X=T, Q）. Such obtained potential energies are subsequently extrapolated to the complete basis set limit. Both the core-valence correction and the relativistic effect are also considered. The analytical potential energy functions are then obtained by fitting such accurate energies utilizing a least-squares fitting procedure. By using such analytical potential energy functions, we obtain the accurate spectroscopic parameters, complete set of vibrational levels and classical turning points. The present results are compared well with the experimental and other theoretical work.

Extensive Computational Study on Conformations of Microsolvated Leucine Complexes

The conformations for leucine （Leu） hydrated with one to three water molecules, Leu-（H2O）n （n=1-3）, were carefully searched by considering the trial structures generated by all possible combinations of rotamers of Leu combined with all likely hydration modes. The structures were optimized at the BHandHLYP/6-31＋G^＊ level and the single point energies were calculated at the BHandHLYP/6-311＋＋G^＊＊ level. Good correspondence between the conformations of Leu-（H2O）n and bare Leu is found, showing that the conformations of Leu-（H2O）n may be efficiently and reliably determined by the hydration of Leu conformers. The simulated IR spectra of canonical and zwitterionic conformers of Leu-（H2O）n are compared with the experimental result of Leu in aqueous solution. The IR spectrum of zwitterionic Leu- （H2O）3 provides the best description of the experiment. The result demonstrates that the IR spectrum of solute in solution may be simulated by the solute hydrated with an adequate number of water molecules in the gas phase.

Study of Microwave Multiphoton Transition of Rydberg Potassium Atom by Using B-Spline

Abstract The B-spline expansion technique and time-dependent two-level approach are applied to study the interaction between the microwave field and potassium atoms in a static electric field. We obtain theoretical multiphoton resonance spectra that can be compared with the experimental data. We also obtain the time evolution of the final state in different microwave fields.

Dynamic Behavior and Quasi—energy Spectrum of Multiband Superlattice Bloch Electrons in Quantum Kicked Potential

In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.

A Helium Atom Confined by a Spherical Gaussian Potential Well

The helium atom confined by a non-impenetrable spherical box, i.e., a spherical Gaussian potential well which possesses finite height and range, is studied employing the exact diagonalization method. Total energies of the ground and three low-excited states are obtained as a function of the confined potential radii. We find that the confinement may cause accidental degeneracies between levels with different low-excited states and the inversion of the energy values. The results for the three-dimensional spherical potential well and the two-dimensional disc-like potential well are compared with each other： in general, the energies of the states decrease and the energy intervals between states increase with the reduction of the space dimensions.

The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN： Critically Examined by the High-Resolution Spectra with Resonance States

Interpreting high-resolution rovibrational spectra of weakly bound complexes commonly requires spectroscopic accuracy （〈1 cm-1） potential energy surfaces （PES）. Constructing high-accuracy ab initio PES relies on the high-level electronic structure approaches and the accurate physical models to represent the potentials. The coupled cluster approaches including single and double excitations with a perturbational estimate of triple excitations （CCSD（T）） have been termed the ＂gold standard＂ of electronic structure theory, and widely used in generating intermolecular interaction energies for most van der Waals complexes. However, for HCN-He complex, the observed millimeter-wave spectroscopy with high-excited resonance states has not been assigned and interpreted even on the ab initio PES computed at CCSD（T） level of theory with the complete basis set （CBS） limit. In this work, an effective three-dimensional ab initio PES for HCN-He, which explicitly incorporates dependence on the Q1 （C-H） normal-mode coordinate of the HCN monomer has been calculated at the CCSD（T）/CBS level. The post-CCSD（T） interaction energy has been examined and included in our PES. Analytic two-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies for v1 （C-H）=0, and 1 to the Morse/Long-Range potential function form with root-mean-square deviations （RMSD） smaller than 0.011 cm-1. The role and significance of the post-CCSD（T） interaction energy contribution are clearly illustrated by comparison with the predicted rovibrational energy levels. With or without post-CCSD（T） corrections, the value of dissociation limit （Do） is 8.919 or 9.403 cm-1, respectively. The predicted millimeter-wave transitions and intensities from the PES with post-CCSD（T） excitation corrections are in good agreement with the available experimental data with RMS discrepancy of 0.072 cm-1. Moreover, the infrared spectrum for HCN-He complex is predicted for the first time. These results will serve as a good starting point and provide reliable guidance for future infrared studies of HCN doped in （He）n clusters.

Absorption and Recurrence Spectra of Li Rydberg Atom in Perpendicular Electric and Magnetic Fields

We develop the semi-closed orbit theory from two degrees of freedom to three non-separable degrees of freedom and put forward a new model potential for the Li Rydberg atom, which reduces the study of the system to an effective one-particle problem. Using this model potential and the closed orbit theory for three degrees of freedom, we caiculate the recurrence spectra of Li Rydberg atom in perpendicular electric and magnetic fields. The closed orbits in the corresponding classicai system have also been obtained. The Fourier transformed spectra of Li atom have ailowed direct comparison between the resonance peaks and the scaied action values of closed orbits, whereas the nonhydrogenic resonance can be explained in terms of the new orbits created by the core scattering. Our result is in good agreement with the quantum spectra, which suggests that our calculation is correct.

Algebraic Study of the Vibrational Levels and Potential Energy Surface of the Excited Electronic State （C^1A＇） for S2O

The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C^1A＇ were carried out with algebraic method. The vibrational spectra were obtained （with total quantum number v=20） by fitting 30 spectra data. The fitted rms（root mean square） error based on the Hamiltonian witb 9 parameters was 2.40 cm^-1. The dissociation energy and force constant were also determined by the analytical potential energy surface. The method is proved to be effective by comparing these results with the experimental data.

Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK

We performed high-level ab initio calculations on electronic structure of Na K. The potential energy curves (PECs) of 10 Λ-S states correlated with the three lowest dissociation limits have been calculated. On the basis of the calculated PECs, the spectroscopic constants of the boundΛ-S states are obtained, which are in good agreement with experimental results. The maximum vibrational quantum numbers of the singlet ground state X^1Σ^+ and the triplet ground state a^3Σ^+ have been analyzed with the semiclassical scattering theory. Transition properties including transition dipole moments, Franck-Condon factors, and radiative lifetimes have been investigated. The research results indicate that such calculations can provide fairly reliable estimation of parameters for the ultracold alkali diatomic molecular experiment.

Three-Dimensional Ab Initio Potential Energy Surface and Predicted Spectra for the CH_(4)-Ne Complex

We present a new three-dimensional potential energy surface(PES)for CH_(4)-Ne complex.The electronic structure computations were carried out using the coupled-cluster method with singles,doubles,and perturbative triples[CCSD(T)],the augmented correlationconsistent aug-cc-pVXZ(X=T,Q)basis sets were employed with bond functions placed at the mid-point on the intermolecular axis,and the energies obtained were then extrapolated to the complete basis set limit.Analytic intermolecular PES is obtained by least-squares fitting to the Morse/Long-Range(MLR)potential function form.These fits to 664 points have root-mean-square deviations of 0.042 cm^(−1).The bound rovibrational levels are calculated for the first time,and the predicted infrared spectra are in good agreement with the experimental values.The microwave spectra for CH_(4)-Ne dimer have also been predicted for the first time.The analytic PES can be used for modeling the dynamical behavior in CH_(4)-(Ne)N clusters,and it will be useful for future studies of the collision-induced-absorption for the CH_(4)-Ne dimer.

Full-Dimensional Potential Energy Surfaces of Ground(X^(2)A′)and Excited(A^(2)A″)Electronic States of HCO and Absorption Spectrum

In this work,high-fidelity full-dimensional potential energy surfaces(PESs)of the ground(X^(2)A′)and first doublet excited(A^(2)A″)electronic states of HCO were constructed using neural network method.In total,4624 high-level ab initio points have been used which were calculated at Davidson corrected internally contracted MRCI-F12 level of theory with a quite large basis set(ACV5Z)without any scaling scheme.Compared with the results obtained from the scaled PESs of Ndenguéet al.,the absorption spectrum based on our PESs has slightly larger intensity,and the peak positions are shifted to smaller energy for dozens of wavenumbers.It is indicated that the scaling of potential energy may make some unpredictable difference on the dynamical results.However,the resonance energies based on those scaled PESs are slightly closer to the current available experimental values than ours.Nevertheless,the unscaled high-level PESs developed in this work might provide a platform for further experimental and theoretical photodissociation and collisional dynamic studies for HCO system.

Solution of Klein-Gordon Equation for Pseudo-Coulomb Potential Plus a New Ring-Shaped Potential

Under the condition of an equal mixing of vector and scalar potentials, exact solutions of bound states of theKlein-Gordon equation with pseudo-Coulomb potential plus a new ring-shaped potential are presented. Simultaneously,energy spectrum equations are also obtained. It is shown that the radial equation and angular wave functions areexpressed by confluent hypergeogetric and hypergeogetric functions respectively.

Fermi Resonances and Vibrational Spectrum of a Polyatomic Molecule XY4： an Algebraic Approach

A U(2) algebraic model is introduced for the spectrum of a molecule XY4, where the interactions between the stretch and bend modes are described by Td symmetric Fermi resonance terms. The presented algebraic model in a limit corresponds to another model in recent literature. The vibrational spectrum of methane (CH4) measured recently with modern spectroscopy techniques is employed to test those models. The obtained standard deviation between the observed and the calculated vibrational energy levels in the algebraic model is smaller than that in the corresponding model.

Theoretical Study on the Low-Lying Electronic States of He_2,He_2^+,and He_2^(++)

The equilibrium geometries, potential energy curves, spectroscopic dissociation energies of the ground and low-lying electronic states of He2, He2^＋ and He2^＋＋ are calculated using symmetry adapted cluster/symmetry adapted cluster-configuration interaction （SAC/SAC-CI） method with the basis sets CC-PV5Z. The corresponding dissociation limits for all states are derived based on atomic and molecular reaction statics. The analytical potential energy functions of these states are fitted with Murrell-Sorbie potential energy function from our calculation results. The spectroscopic constants Be, αe, ωe, and ωeχe of these states are calculated through the relationship between spectroscopic data and analytical energy function, which are in well agreement with the experimental data. In addition, the origin of the energy barrier in the ground state X^I∑9^＋ of He2^＋＋ energy curve are explained using the avoided crossing rules of valence bond model.