引用本文:
Rong Shun ZHU, Shu Shan DAI. Ab Initio Study on the Reaction of La++CH4→La+-CH2+H2[J]. Chinese Chemical Letters,
1996, 7(11): 1043-1046.
Citation: Rong Shun ZHU, Shu Shan DAI. Ab Initio Study on the Reaction of La++CH4→La+-CH2+H2[J]. Chinese Chemical Letters, 1996, 7(11): 1043-1046.
Citation: Rong Shun ZHU, Shu Shan DAI. Ab Initio Study on the Reaction of La++CH4→La+-CH2+H2[J]. Chinese Chemical Letters, 1996, 7(11): 1043-1046.
Ab Initio Study on the Reaction of La++CH4→La+-CH2+H2
摘要:
Ab initio study on the reaction of the ground state(a3F)and excited state(a1D)of La+ with methane has been performed.Reaction channel on the singlet and triplet potential energy surface(PES)has been examined and the reaction mechanism are discussed.Comparisons between singlet and triplet PESs show that the excited state(a1D)of La+ is more reactive than its ground state(a3F)due to the spin quantum number conservation with the more stable insertion intermediate for excited state(1D),which is in good agreement with the experiment.
English
Ab Initio Study on the Reaction of La++CH4→La+-CH2+H2
Abstract:
Ab initio study on the reaction of the ground state(a3F)and excited state(a1D)of La+ with methane has been performed.Reaction channel on the singlet and triplet potential energy surface(PES)has been examined and the reaction mechanism are discussed.Comparisons between singlet and triplet PESs show that the excited state(a1D)of La+ is more reactive than its ground state(a3F)due to the spin quantum number conservation with the more stable insertion intermediate for excited state(1D),which is in good agreement with the experiment.
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