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.
β¦ LIBER β¦
Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations
β Scribed by Jochen Heyd; Walter Thiel; Wolfgang Weber
- Book ID
- 114142067
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 358 KB
- Volume
- 391
- Category
- Article
- ISSN
- 0166-1280
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