Quantum vibrational eigenstates from classical origins

Abstract An efficient method for obtaining molecular vibrational eigenstates using a basis set made up of semiclassical eigenstates is presented. The semiclassical basis functions are constructed from a set of Gaussian functions distributed uniformly on the invariant N-torus defined by a single quasiperiodic classical trajectory. A uniform distribution of Gaussians is achieved by mapping a uniform grid of points in the Hamilton-Jacobi angle variables (which parametrize the surface of the N-torus) onto... Title of program: PANDORA Catalogue Id: ABDL_v1_0 Nature of problem PANDORA is a generalized classical trajectory program which optionally performs semiclassical wave packet analysis enabling the construction of semiclassical eigenstates. Related semiclassical analyses are available which compute the classical actions using a Fourier series representation of the classical dynamics. Versions of this program held in the CPC repository in Mendeley Data abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)**摘要** 本文提出了一种基于半经典本征态（semiclassical eigenstates）构建基组以获取分子振动本征态的高效方法。该半经典基函数由一组均匀分布于单条准周期经典轨迹所定义的不变N环面（invariant N-torus）上的高斯函数（Gaussian functions）构造得到。通过将哈密顿-雅可比角变量（Hamilton-Jacobi angle variables，用于参数化N环面的表面）中的均匀点网格映射至…… 程序名称：PANDORA 目录编号：ABDL_v1_0 **问题属性** PANDORA是一款通用经典轨迹程序，可选择性执行半经典波包分析以构建半经典本征态。程序还支持相关半经典分析，可通过经典动力学的傅里叶级数（Fourier series）表示来计算经典作用量。 **存放在Mendeley数据集中CPC仓库的本程序版本** abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）