DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules

Abstract
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ...

Title of program: DVR3D
Catalogue Id: ADTI_v1_0

Nature of problem
DVR3D calculates the bound vibrational or Coriolis decoupled ro-vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates [1,2].

Versions of this program held in the CPC repository in Mendeley Data
ADTI_v1_0; DVR3D; 10.1016/j.cpc.2003.10.003

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
DVR3D程序套件可计算旋转振动三原子分子的能级、波函数，以及对应的偶极跃迁矩。计算需预先提供势能面，必要时还需提供偶极面。程序支持计算几何定义函数的期望值，该特性在势能面拟合工作中具备极高实用价值。本套件基于玻恩-奥本海默近似（Born–Oppenheimer approximation）下的精确哈密顿量（Hamiltonian）构建，并提供雅可比（Jacobi）坐标等多种可选方案……

程序名称：DVR3D
目录编号：ADTI_v1_0

问题属性
DVR3D可计算采用固体质心雅可比（散射）坐标或拉多（Radau）坐标描述的三原子体系的束缚振动态，或是科里奥利解耦振转态[1,2]。

Mendeley数据集中CPC程序库内的本程序版本
ADTI_v1_0; DVR3D; 10.1016/j.cpc.2003.10.003

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019）。