Citation: Rong Shun ZHU, Shu Shan DAI. AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN_{3Chinese Chemical Letters,
;1996, 7(6): 581-584.} shu

AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN₃

Department of Chemistry,Yunnan University,Kunming 650091

Received Date: 26 October 1995

The reaction of Ca with HN₃ has been investigated theoretically by an ab initio MO method with electron correlation being taken into account by second-order MØLLER-PLESSET (MP2) perturbation theory Two possible product channels,CaN₃+H,CaNH+N₂,on the potential energy surfaces (PESs) have been examined and the reaction mechanism discussed.Values of the HN-N₂ ,H- N₃,Ca-N₃ and Ca-NH bond dissociation energy are also calculated,which are in good agreement with experiment.
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