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Rong Shun ZHU, Shu Shan DAI. AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3
Citation: Rong Shun ZHU, Shu Shan DAI. AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3Chinese Chemical Letters, 1996, 7(6): 581-584.
Citation: Rong Shun ZHU, Shu Shan DAI. AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3Chinese Chemical Letters, 1996, 7(6): 581-584.
AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3
摘要:
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.
摘要:
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.
English
AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3
Abstract:
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.
Abstract:
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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