The reaction of Ca with HN3 has been investigated theoretically by an ah initio MO methodwith electron correlation being taken into account by second-order MLLER-PLESSET(MP2)perturbation theory Two possible product ch...The reaction of Ca with HN3 has been investigated theoretically by an ah initio MO methodwith electron correlation being taken into account by second-order MLLER-PLESSET(MP2)perturbation theory Two possible product channels. CaN3+H. CaNH+N2, on the potential energysurfaces(PESs) have been examined and the reaction mechanism discussed. Values of tile HN-NZ,HN3, Ca-N3 and Ca-AH bond dissociation energy are also calculated, which are in good agreement withexperiment展开更多
文摘The reaction of Ca with HN3 has been investigated theoretically by an ah initio MO methodwith electron correlation being taken into account by second-order MLLER-PLESSET(MP2)perturbation theory Two possible product channels. CaN3+H. CaNH+N2, on the potential energysurfaces(PESs) have been examined and the reaction mechanism discussed. Values of tile HN-NZ,HN3, Ca-N3 and Ca-AH bond dissociation energy are also calculated, which are in good agreement withexperiment
