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)### 程序摘要 本程序套件DVR3D可针对旋转与振动的三原子分子，计算其能级、波函数以及适用场景下的偶极跃迁矩。计算需预先提供势能面，必要时还需提供偶极面。程序还可计算几何定义函数的期望值，该特性在势能面拟合任务中尤为实用。本程序基于玻恩-奥本海默近似（Born–Oppenheimer approximation）下的精确哈密顿量，并提供雅可比（Jacobi）坐标选项…… 程序名称：DVR3D 目录编号：ADTI_v1_0 ### 问题本质 DVR3D可计算采用刚体坐标系下雅可比（散射）或拉多（Radau）坐标描述的三原子系统的束缚振动态，或科里奥利（Coriolis）解耦的振转态[1,2]。 ### Mendeley数据中的CPC程序库版本 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托管的CPC程序库（1969-2019）。