Ab initio ro-vibrational levels of H3+ beyond the Born-Oppenheimer approximation
✍ Scribed by Bianca M. Dinelli; C.Ruth Le Sueur; Jonathan Tennyson; Roger D. Amos
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 399 KB
- Volume
- 232
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
has been used to determine effective bending potentials and reduced masses for C 3 in the lowest stretching vibrational states by performing a Born-Oppenheimer separation of the bending and stretching motions. These calculations were based on a potential energy function obtained in a least-squares f
Resul& for the wbralional frequencws of H\_T and D: are calculated usmg the polen~~al zurraces or Burlon van Nagy-Felsobuki Doherty and Hamlhon (BVDH) and DyI.s~a and Swope (DS) The vL rundamenlal rrrquencles rrom these polenuals Car H\_z are 2519 29 and 2521 62 cm-' respectwely (exp 2521 6 cm-') Fo
Thirty-live points on the potential energy surlace of the a'B, tlrsl exiled state for the GeH, radical have been calculated usmg the (ab initio) MRD CI technique\_ Thirteen parameters in an analytic expression [or the potenttal have been adJusted (by ia:-squarer; optimization) so that the sur1ace fi