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: DVR3DRJZ
Catalogue Id: ACNE_v3_0 [ADTB]

Nature of problem
DVR3DRJZ 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
acne_v1_0; DVR3D; 10.1016/0010-4655(93)90050-M
acne_v2_0; DVR3DRJ; 10.1016/0010-4655(94)00139-S
acne_v3_0; DVR3DRJZ; 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程序套件用于计算旋转和振动三原子分子的能级、波函数，以及在适用的情况下计算偶极跃迁矩。必须提供势能面，必要时还需提供偶极表面。可以计算几何定义函数的期望值，这一特性对于拟合势能面尤为有用。程序采用精确的哈密顿量（在Born-Oppenheimer近似内），并提供Jacobi坐标（散射坐标）或Radau坐标的选择。
程序名称：DVR3DRJZ
目录编号：ACNE_v3_0 [ADTB]
问题性质
DVR3DRJZ计算三原子系统的束缚振动或科里奥利去耦合旋转振动状态，在体固定Jacobi（散射）或Radau坐标下[1,2]。
Mendeley数据中CPC存储库中此程序的版本
acne_v1_0; DVR3D; 10.1016/0010-4655(93)90050-M
acne_v2_0; DVR3DRJ; 10.1016/0010-4655(94)00139-S
acne_v3_0; DVR3DRJZ; 10.1016/j.cpc.2003.10.003
本程序已从贝尔法斯特女王大学（1969-2019）的CPC程序库中导入。