Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'
A fixed-nuclei, ab initio treatment of low-energy electron-H2O scattering
โ Scribed by T. N. Rescigno; B. H. Lengsfield
- Publisher
- Springer
- Year
- 1992
- Tongue
- English
- Weight
- 962 KB
- Volume
- 24
- Category
- Article
- ISSN
- 1434-6060
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Potential energy calculations for the interaction of CO( a 'IT) with Hr( X 'C: ) are presented, both at the MC SCF level and with the inclusion of extensive configuration interaction. In C1, geometry, the lowest two 3BI surfaces exhibit a strongly avoided crossing. At the highest level of theory use
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