Semiclassical basis sets for the computation of molecular vibrational states

TL;DR

This paper extends a semiclassical method for calculating vibrational states to systems with mixed regular and chaotic dynamics, demonstrating its effectiveness on the LiCN molecule.

Contribution

It introduces an extension of a semiclassical basis set method to mixed dynamical systems for molecular vibrational state calculations.

Findings

Efficient computation of vibrational states in mixed dynamical systems.

Successful application to the LiCN molecule.

Validation of the method's effectiveness.

Abstract

In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions at the same energy. The efficiency of the method, which is based on the use of a semiclassical basis set of localized wave functions, is demonstrated by applying it to the determination of the vibrational states of a realistic molecular system, namely the LiCN molecule.