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

Kozin, I. N.; Law, M. M.; Tennyson, J.; Hutson, J. M.

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 calculations with reduced dimensionality in the radial degrees of freedom are easily tackled via constraints imposed on the radial coordinates via the input file.

Citation

Kozin, I. N., Law, M. M., Tennyson, J., & Hutson, J. M. (2004). New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4. Computer Physics Communications, 163(2), 117-131

• Journal Article Type: Article
• Publication Date: 2004-11
• Journal: Computer Physics Communications
• Print ISSN: 0010-4655
• Electronic ISSN: 1879-2944
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 163
• Issue: 2
• Pages: 117-131
• Public URL: https://durham-repository.worktribe.com/output/1593658