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A comparison of high-quality ab initio basis sets: the inversion barrier in ammonia

✍ Scribed by Allan L.L. East; Leo Radom

Book ID
107807489
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
982 KB
Volume
376
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

Ab initio calculation of the inversion b
Ab initio calculation of the inversion barrier in ammonia
✍ A. Pipano; R.R. Gilman; C.F. Bender; I. Shavitt πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 187 KB

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.