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: XPECT3 Catalogue Id: ADTH_v1_0 Nature of problem XPECT3 calculates expectation of geometrically defined operators using previously calculated wavefunctions. Versions of this program held in the CPC repository in Mendeley Data ADTH_v1_0; XPECT3; 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 本DVR3D程序套件可针对旋转-振动三原子分子计算其能级、波函数，以及适当时的偶极跃迁矩。使用该套件需提供势能面，必要时还需提供偶极面。其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尤为实用。本程序采用玻恩-奥本海默近似（Born–Oppenheimer approximation）框架下的精确哈密顿量，并可选择雅可比（Jacobi）坐标系…… ## 程序名称：XPECT3 ## 目录编号：ADTH_v1_0 ### 问题描述 XPECT3可利用预先计算得到的波函数，求解几何定义算符的期望值。 ### Mendeley数据集中《计算机物理通信》（Computer Physics Communications，简称CPC）程序库内的本程序版本 ADTH_v1_0; XPECT3; 10.1016/j.cpc.2003.10.003 本程序源自贝尔法斯特女王大学（Queen's University Belfast）馆藏的CPC程序库（馆藏时间跨度为1969-2019年）。