Ab initio Studies on the Reaction of M++CH4→M+CH2+H2(M=Sc,Y,La)

Abstract

Abstract: The present paper covers the reactions of M⁺ +CH₄→M⁺CH₂+H₂(M=Sc,Y,La)investigated theoretically using ab initio MO methods and reaction channels onthe singlet potential energy surfaces (PESs) examined and discusses the reactionmechanism. The results indicate that the formation of M⁺CH₂ is primarily via a sin-glet H—M⁺—CH₃ intermediate,followed by a four-center elimination of H₂,all ofthese reactions have negative activation energies and the trend of reactivity is La⁺>Sc⁺>Y⁺.

Key words: Ab initio calculation, Transition metalion, Methane, Reaction mechaNism

ZHU Rong-shun, DAI Shushan, HUANG Jian-hua, YE Song. Ab initio Studies on the Reaction of M⁺+CH₄→M⁺CH₂+H₂(M=Sc,Y,La)[J]. Chemical Research in Chinese Universities, 1996, 12(4): 368-373.

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Ab initio Studies on the Reaction of M⁺+CH₄→M⁺CH₂+H₂(M=Sc,Y,La)

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