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An ab initio molecular orbital study of the GaH4 potential energy surface

โœ Scribed by Yu-San Cheung; Ngai Ling Ma; Wai-Kee Li

Book ID
113257955
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
487 KB
Volume
283
Category
Article
ISSN
0166-1280

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๐Ÿ“œ SIMILAR VOLUMES

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The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r

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Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the