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
An ab initio study of the rotation—vibration energy levels of GeH2 in the X̃1A1 state
✍ Scribed by Philip R. Bunker; Robin A. Phillips; Robert J. Buenker
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 358 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
A b initio Hartree-Fock calculations at the 6-31G\*//6-31G\* and MP3/6-31G\*//6-31G\* levels of theory are reported for propylamine. All ten stationary points needed in a description of the rotation around the C1-C2 bond have been located on the 6-31G\* surface and each of these points has been exam
and references therein) to make a detailed calculation of the rovibronic energies in the first excited electronic state, Ã 2 , of the MgNC radical. This calculation is based on ab initio data (supplemented here with points for larger bending displacements from linearity) calculated at the level of M