Investigation of the highest bound ro-vibrational states of H⁺₃, DH⁺₂, HD⁺₂, D⁺₃, and T⁺₃: use of a non-direct product basis to compute the highest allowed J > 0 states

Abstract

A Lanczos algorithm with a non-direct product basis was used to compute energy levels of H⁺ ₃, H₂D⁺, D₂H⁺, D⁺ ₃, and T⁺ ₃ with J values as large as 46, 53, 66, 66, and 81. The energy levels are based on a modified potential surface of M. Pavanello et al. that is better adapted to the ab initio energies near the dissociation limit.

Keywords:

• ro-vibrational energies
• high angular momentum
• dissociation limit
• Lanczos algorithm
• non-direct product basis

Acknowledgements

Support from HRZ-Siegen (Rubens-Cluster) is gratefully acknowledged. Thanks to T. Carrington for help and many stimulating discussions.