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¦
An ab initio calculation of the barrier to inversion in NF3+
β 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
No coin nor oath required. For personal study only.
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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.