✦ LIBER ✦
Calculations of highly excited vibrational energies of HCN (n1, 0, n3): a test of a two-mode model, and comparison with experiment
✍ Scribed by Bela Gazdy; Joel M. Bowman
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 597 KB
- Volume
- 175
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Accurate three-mode vibrational calculations ofenergies ofhighly excited overtone and combination stretch states of HCN(n,, 0, n,) are presented using the Murrell-Carter-Halonen potential. The calculations employ rotated, mass-scaled Jacobi coordinates, and a bending basis adapted specifically for the ground bend states. The three-mode energies are compared with the results of a simple, two-mode stretch model of Botschwina which includes bend-stretch coupling perturbatively. Comparisons are also made with previous three-mode calculations for lower energy states, is well as with experimental energies.