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Ab initio study of the ground and several excited states of the NLi system

โœ Scribed by Spyridoula Matsika; Aristotle Papakondylis; Aristides Mavridis

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
407 KB
Volume
250
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Using mainly CASSCF/cc-pVTZ ab initio methods we have computed the ground X 33(-and several excited states of the NLi species. In particular, we calculated full potential energy curves of the X 3`y-, 5~ (dissociative), A3I], a IA, b ~E +, B 3E , c n H, C 3H and d 1H states. For six of these states the molecular constants w e, o~ c Xe, ae and De have also been obtained. For the ground X 3y state a dissociation energy De = 29.5 kcal mol-1 has been calculated at the MR-CISD level.

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