Hill-Type Formula and Krein-Type Trace Formula for Hamiltonian Systems

In this paper, we give a survey on the Hill-type formula and its applications.Moreover, we generalize the Hill-type formula for linear Hamiltonian systems and Sturm-Liouville systems with any self-adjoint boundary conditions, which include the standard Neumann, Dirichlet and periodic boundary conditions. The Hill-type formula connects the infinite determinant of the Hessian of the action functional with the determinant of matrices which depend on the monodromy matrix and boundary conditions. Further, based on the Hill-type formula, we derive the Krein-type trace formula. As applications, we give nontrivial estimations for the eigenvalue problem and the relative Morse index.     

A General Approach for the Exact Solution of the Schrödinger Equation

The Schrödinger equation is solved exactly for some well known potentials. Solutions are obtained reducing the Schrödinger equation into a second order differential equation by using an appropriate coordinate transformation. The Nikiforov-Uvarov method is used in the calculations to get energy eigenvalues and the corresponding wave functions.     

Calculations of overtone NIR and NIR-VCD spectra in the local mode approximation: Camphor and Camphorquinone

We present a method to calculate near-infrared (NIR) and NIR-vibrational circular dichroism (NIR-VCD) spectra up to the second CH-stretching overtone region in the local mode approximation. Atomic polar tensors and atomic axial tensors are first evaluated by DFT methodology for all CH stretching coordinates with systematic positive and negative displacements off-equilibrium and therefrom anharmonic dipole moment functions are constructed by polynomial interpolations. No adjustable parameters are employed up to this point. Rotational and dipole strengths are finally calculated by evaluating transition moments of Morse-type wave-functions. The method is applied to the case of Camphor and Camphorquinone, for which relevant differences in the vibrational circular dichroism (VCD) data are observed, which are predicted by our approach. Further steps are still to be made for a more complete treatment: the ab initio evaluation of mechanical anharmonicity and the introduction of mechanical and electrical coupling between local modes.     

A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions

This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies.     

Quantum–classical correspondence and the role of the dipole function in molecular dissociation

We consider the quantum and classical dissociation dynamics of heteronuclear diatomic molecules induced by infrared laser pulses. The field–molecule interaction is given by the product of the time-dependent electric field and the molecule permanent dipole. We investigate the influence of the dipole function in molecular dissociation. We show that the dissociation can be suppressed at certain external field frequencies for a nonlinear and finite-range dipole function. The correspondence between quantum and classical results is established by relating classical Fourier amplitudes to discrete–continuum quantum matrix elements.     

An algebraic description of anharmonic diatom–diatom inelastic collisions in the semiclassical approximation

An algebraic model to describe inelastic collisions between two anharmonic diatomic molecules in the semiclassical approximation is presented. The interactions for the diatomic systems are modelled in terms of Morse potentials, while an exponential repulsive potential is taken for the interactions between the nearest atoms of the diatomic systems. This problem is treated in the interaction potential framework, where an approximation in terms of the generators of three SU(2) groups is proposed, two corresponding to the Morse oscillators and the other to the interaction. The transition probabilities are given in terms of a sum of the products of three Wigner's d(β) functions corresponding to the three SU(2) groups. As an example the systems N₂?+?N₂ and H₂?+?H₂ are described and compared with exact quantum mechanical calculations.     

临界群与二阶差分方程解的多重性

研究了一类二阶非线性差分方程两点边值问题解的多重性.当该问题的非线性项在无穷远点具有特殊的渐近线性性质时,利用变分方法,结合临界群与Morse理论,同时考虑正、负能量泛函的临界点,不论该问题是否发生共振,均证明了它至少存在两个非零解.     

EXISTENCE OF SOLUTIONS TO 2m-ORDER PERIODIC BOUNDARY VALUE PROBLEM

In this paper, we are concerned with the existence of nontrivial solutions to a 2m-order nonlinear periodic boundary value problem. By the infinite dimensional Morse theory, under some conditions on nonlinear term, we obtain that there exist at least two nontrivial solutions.