| Autor: |
K. Bhanuprakash, Robert J. Buenker, P. Chandra, C. Chabalowski |
| Rok vydání: |
1989 |
| Předmět: |
|
| Zdroj: |
Chemical Physics. 138:215-221 |
| ISSN: |
0301-0104 |
| Popis: |
The generalized oscillator strength (GOS) for electron scattering experiments is computed for the A 1 B 1 -X 1 A 1 transition of the water molecule by means of MRD CI wavefunctions obtained in two different AO basis sets. Good agreement is noted between these results and the corresponding measured GOS values obtained by Lassettre and co-workers over a wide range of momentum transfer squared in electron impact studies. Effects of AO basis composition and various aspects of the CI treatment are also investigated. The dependence of the GOS results on the relative orientation of the momentum transfer vector and the water molecule is also studied and two different averaging techniques for the prediction of gas-phase results are compared. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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