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An ab initio calculation of the barrier to inversion in NF3+

✍ Scribed by Minh Tho Nguyen; Tae-Kyu Ha


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
320 KB
Volume
123
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


Ab initio calculation of the inversion b
✍ 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.

A theoretical study of the inversion bar
✍ Larry A. Curtiss πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 452 KB

The barrier to inversion in NF$ has been studied using ab initio molecular-orbital theory including geometry optimization at the correlation energy level. The barrier is predicted to be 12.6 kcal mol-'. Comparison is made to previous theoretical and experimental results.