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Article Navigation> JOURNAL OF BEIJING INSTITUTE OF TECHNOLOGY> 2009> 18(3): 333-338
CHENG Su-zhen, XU Wen-guo, LU Shi-xiang. Structures, Electron Affinities and Vibrational Frequencies of SF5OX/SF5OX- (XF,Cl,Br)[J]. JOURNAL OF BEIJING INSTITUTE OF TECHNOLOGY, 2009, 18(3): 333-338.
Citation: CHENG Su-zhen, XU Wen-guo, LU Shi-xiang. Structures, Electron Affinities and Vibrational Frequencies of SF5OX/SF5OX-(XF,Cl,Br)[J].JOURNAL OF BEIJING INSTITUTE OF TECHNOLOGY, 2009, 18(3): 333-338.
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Structures, Electron Affinities and Vibrational Frequencies of SF5OX/SF5OX-(XF,Cl,Br)

  • School of Science, Beijing Institute of Technology, Beijing 100081,China

  • Received Date:2008-12-12
    Abstract
  • The molecular structures, electron affinities, vibrational frequencies and IR intensities of the SF 5OX/SF 5OX -(XF, Cl, Br) species have been determined by four different density functional theory (DFT) methods (B3LYP, BHLYP, BP86, BLYP) in conjunction with DZP++ basis set. The BHLYP method predicts the best geometry parameters. The adiabatic electron affinities (EA ad) predicted by the B3LYP/DZP++ method are 4.36?eV (SF 5OF), 4.13?eV (SF 5OCl), 4.12?eV (SF 5OBr), respectively. Large electron affinity implies the corresponding anions are stable. The total intensities in the near IR "window" of the anions SF 5OX -(XF, Cl, Br) at B3LYP level are 1?602?km/mol (SF 5OF -), 1?868?km/mol (SF 5OCl -) and 1?916?km/mol (SF 5OBr -), respectively, larger than those of the corresponding neutrals. It suggests that SF 5OX/SF 5OX -(XF, Cl, Br) may be used to "warm" Mars.
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