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: ROTLEV3Z Catalogue Id: ADTE_v1_0 Nature of problem ROTLEV3Z performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in symmetrised Radau coordinates using a perpendicular embedding [1]. Versions of this program held in the CPC repository in Mendeley Data ADTE_v1_0; ROTLEV3Z; 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与振动三原子分子的能级、波函数，以及适用情况下的偶极跃迁矩。使用者需提供势能面，必要时还需提供偶极面。该套件支持计算几何定义函数的期望值，这一特性对势能面拟合极具实用价值。本程序系列采用严格符合玻恩-奥本海默近似（Born–Oppenheimer approximation）的哈密顿量（Hamiltonian），并提供雅可比（Jacobi）坐标的可选方案…… 程序名称：ROTLEV3Z 目录编号：ADTE_v1_0 问题属性 ROTLEV3Z用于执行两步变分计算的第二步，针对采用垂直嵌入法[1]、以对称化Radau坐标（Radau coordinates）表示的三原子体系的束缚振转能级。 存放在Mendeley数据中的CPC知识库的该程序版本： ADTE_v1_0; ROTLEV3Z; 10.1016/j.cpc.2003.10.003 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）