DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules

Published: 1 January 1995| Version 1 | DOI: 10.17632/4sr78y766m.1
Jonathan Tennyson, James R. Henderson, Nicholas G. Fulton


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. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs use... Title of program: DVR3DRJ Catalogue Id: ACNE_v2_0 [ADAK] Nature of problem DVR3DRJ calculates the bound vibrational or Coriolis decoupled ro- vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates 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)



Physical Chemistry, Molecular Physics, Computational Physics