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Ab Initio Study of the Ground and Excited States of Zinc Carbide, ZnC

✍ Scribed by Tsouloucha, Andromache; Kerkines, Ioannis S. K.; Mavridis, Aristides


Book ID
120925146
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
228 KB
Volume
107
Category
Article
ISSN
1089-5639

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Ab initio study of the ground and severa
✍ Spyridoula Matsika; Aristotle Papakondylis; Aristides Mavridis πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 407 KB

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 t