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Theoretical study on the reaction of NbS^+(~3∑^-,~1Γ) with CO
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作者 Shi Wen Yu TaoHong Li +3 位作者 xiao mei yang Li Qing Yin Li Feng Yao xiao Guang Xie 《Chinese Chemical Letters》 SCIE CAS CSCD 2009年第6期755-758,共4页
Two possible reactions of NbS+ (3∑^-, 1Г) with CO in the gas phase have been studied by using B3LYP and CCSD(T) methods: the O/S exchange reaction (NbS^+ + CO → NbO^+ + CS) and the S-transfer reaction ... Two possible reactions of NbS+ (3∑^-, 1Г) with CO in the gas phase have been studied by using B3LYP and CCSD(T) methods: the O/S exchange reaction (NbS^+ + CO → NbO^+ + CS) and the S-transfer reaction (NbS+ + CO → Nb^+ + COS). The two reactions have a one-step mechanism. The barriers of the O/S exchange reaction on the triplet and singlet surfaces are 51.2 and 52.4 kcal/mol, respectively, and the barriers of the S-transfer reaction are 58.3 and 78.0 kcal/mol, respectively. The results indicate that the Stransfer and the O/S exchange reaction of the 3∑^- ground state of NbS+ are competing, but, for the S-transfer reaction, the 1F exited state is more reactive. The differences between the reactions of NbS+ (3∑^_, 1Г) and VS+ (3∑^_, 1Г) are discussed. 展开更多
关键词 Niobium sulfide cation CO REACTION CCSD(T)
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The Products of Three Theta Functions and the General Cubic Theta Functions
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作者 xiao mei yang 《Acta Mathematica Sinica,English Series》 SCIE CSCD 2010年第6期1115-1124,共10页
In this paper we establish two theta function identities with four parameters by the theory of theta functions. Using these identities we introduce common generalizations of Hirschhorn-Garvan-Borwein cubic theta funct... In this paper we establish two theta function identities with four parameters by the theory of theta functions. Using these identities we introduce common generalizations of Hirschhorn-Garvan-Borwein cubic theta functions, and also re-derive the quintuple product identity, one of Ramanujan's identities, Winquist's identity and many other interesting identities. 展开更多
关键词 Jacobi theta function quintuple product identity Winquist's identity Ramanujan identity
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