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: ROTLEV3 Catalogue Id: ADAL_v2_0 [ADTC] Nature of problem ROTLEV3 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in either Jacobi or unsymmetrised Radau coordinates. Versions of this program held in the CPC repository in Mendeley Data adal_v1_0; ROTLEV3; 10.1016/0010-4655(94)00139-S adal_v2_0; ROTLEV3; 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。使用时需提供势能面，必要时还需提供偶极面。此外可计算几何定义函数的期望值，该特性对势能面拟合尤为实用。本程序套件采用玻恩-奥本海默近似（Born–Oppenheimer approximation）框架下的精确哈密顿量，并提供雅可比（Jacobi）坐标的选择…… 程序名称：ROTLEV3 目录编号：ADAL_v2_0 [ADTC] 问题描述 ROTLEV3用于执行两步变分计算的第二步，针对以雅可比（Jacobi）坐标或未对称化拉多（Radau）坐标表示的三原子体系的束缚态振转能级。 Mendeley数据中的CPC程序库收录版本 adal_v1_0; ROTLEV3; 10.1016/0010-4655(94)00139-S adal_v2_0; ROTLEV3; 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）