Ab initio calculations of the inversion vibrational states of NF3+
โ Scribed by Claude Pouchan
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 376 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Rccewed I' July 1982 Ab lnltl0 GIkuhllOrIs of tbc InvcrsIon irans1llons ol'lhc cydnanudc molcculc ac carred out lo nlcubrc mvcrslon Ircqucn-CICS. Usmg a polanzcd double-zeta bars set and 3 double-mmlmum potcntnl functron of the supcrposcd gaussran and harmoruc oscdlalor lypc, these J prrorr calcuhti
The eight low-lying doublet states of the NH + ion are investigated with an ab initio configuration interaction method including all single and double excitations from a multi-reference confrguration space (MRSD CI). The spectroscopic constants for the X \*II, A\*Z-, Bh and C \*IX+ states and the tr
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.