Theoretical calculations are presented on the vertical spectra of H2S as well as along bending and symmetric dissociation paths. The results show that interactions of the dissociating 'A, (5a,d6a, (4s)) state with the (%,-+a~, np, nd) Rydberg states might lead to predlssociation of the latter, for R
โฆ LIBER โฆ
Non-empirical calculations on the Rydberg states of ethylene
โ Scribed by U. Fischback; R.J. Buenker; S.D. Peyerimhoff
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 131 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0009-2614
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Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.