configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.
Calculation of the inversion barrier of ammonia with small optimized GTF basis sets
β Scribed by N.P. Marullo; B. Munsch
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 866 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0022-2860
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