New vibration–rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4

Published: 1 November 2004| Version 1 | DOI: 10.17632/kcxz5xs6rs.1
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson


Abstract A general computational method for the accurate calculation of rotationally and vibrationally excited states of tetraatomic molecules is developed. The resulting program is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. The program offers a choice of coordinate systems based on Radau, Jacobi, diatom–diatom and orthogonal satellite vectors. The method includes all six vibrational dimensions plus three rotational dimensions. Vibration–rotation calcul... Title of program: WAVR4 Catalogue Id: ADUN_v1_0 Nature of problem WAVR4 calculates the bound ro-vibrational levels and wavefunctions of a tetraatomic system using body-fixed coordinates based on generalised orthogonal vectors. Versions of this program held in the CPC repository in Mendeley Data ADUN_v1_0; WAVR4; 10.1016/j.cpc.2004.07.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics