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
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
基金supported by the National Natural Science Foundation of China(No.20563005)the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China(Southwest Forestry University)the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province
文摘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.
基金Supported by Innovation Program of Shanghai Municipal Education Commission and PCSIRT
文摘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.
