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高等学校化学研究 ›› 1998, Vol. 14 ›› Issue (2): 188-193.

• Articles • 上一篇    下一篇

Ab Initio Studies on the Structure and Binding Interaction of M+CO2(M=Sc, Ti…Zn)

FAN Hong-Jun, ZHONG Shi-Jun, LIU Chun-Wan   

  1. Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002
  • 收稿日期:1997-01-04 出版日期:1998-04-24 发布日期:2011-08-17
  • 基金资助:

    Supported by the National Natural Science Foundation of China and the Sta te Key Laboratory of Structu ra l Chem istry.

Ab Initio Studies on the Structure and Binding Interaction of M+CO2(M=Sc, Ti…Zn)

FAN Hong-Jun, ZHONG Shi-Jun, LIU Chun-Wan   

  1. Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002
  • Received:1997-01-04 Online:1998-04-24 Published:2011-08-17
  • Supported by:

    Supported by the National Natural Science Foundation of China and the Sta te Key Laboratory of Structu ra l Chem istry.

PDF (PC)

摘要： The geometry and binding interaction of M+CO2(M represents the first row transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections were included. For all the complexes under the study, the linear structures were found to be the equilibrium structure. The distances of M+—O in R(M+—O) in which M has 4s electrons are obvious longer than those in which M has no 4s electrons, and from Sc to Zn the change trend is decreased, accompanied with some oscillation. The binding energy has an opposite change trend to that of the R(M+—O). Linear M+CO2 has the same spin as M+, while T-shape structures may have different spins. The static electronic interaction was found to be about 80% of the total binding energy.

关键词: Charge-induced dipole interaction, Binding energy, Equilibrium structure, Ab initio

Abstract: The geometry and binding interaction of M+CO2(M represents the first row transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections were included. For all the complexes under the study, the linear structures were found to be the equilibrium structure. The distances of M+—O in R(M+—O) in which M has 4s electrons are obvious longer than those in which M has no 4s electrons, and from Sc to Zn the change trend is decreased, accompanied with some oscillation. The binding energy has an opposite change trend to that of the R(M+—O). Linear M+CO2 has the same spin as M+, while T-shape structures may have different spins. The static electronic interaction was found to be about 80% of the total binding energy.

Key words: Charge-induced dipole interaction, Binding energy, Equilibrium structure, Ab initio