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高等学校化学研究 ›› 1993, Vol. 9 ›› Issue (4): 339-344.

• Articles • 上一篇    下一篇

Ab Initio Studies on the [Os(PR3)4H(H2)]+ System

LI Xue-kui1, SUN Chia-zhong1, Keiji Morokuma2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Institute for Molecular Science, Myodaiji, Okazaki 444, Japan
  • 收稿日期:1993-03-15 出版日期:1993-12-24 发布日期:2011-08-17

Ab Initio Studies on the [Os(PR3)4H(H2)]+ System

LI Xue-kui1, SUN Chia-zhong1, Keiji Morokuma2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Institute for Molecular Science, Myodaiji, Okazaki 444, Japan
  • Received:1993-03-15 Online:1993-12-24 Published:2011-08-17

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摘要： The [Os(PH3)4H(H2)]+ system was studied using the Gaussian 88 and the energy gradient technique at the restricted Hartree-Fock level under the effective core potential (ECP) approximation. The two different isomers of complex [Os(PH3)4H(H2)] (cis and trans) were optimized, and several orientations of the hydrogen molecule were considered for the cis isomer. When the hydride is placed in the cis position and oriented suitably, there is a strongly attractive effect between it and the molecular hydrogen.

关键词: Dihydrogen complexes, Isomer, Effective core potential

Abstract: The [Os(PH3)4H(H2)]+ system was studied using the Gaussian 88 and the energy gradient technique at the restricted Hartree-Fock level under the effective core potential (ECP) approximation. The two different isomers of complex [Os(PH3)4H(H2)] (cis and trans) were optimized, and several orientations of the hydrogen molecule were considered for the cis isomer. When the hydride is placed in the cis position and oriented suitably, there is a strongly attractive effect between it and the molecular hydrogen.

Key words: Dihydrogen complexes, Isomer, Effective core potential