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Theory on the molecular characteristic contour (I)

A new approach to defining molecular characteristic contour

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Abstract

Based on the classical turning point of electron movement in a molecule, a model for defining the molecular characteristic boundary contour is advanced. By using an accurateab initio MELD program and an auxiliary program, some electron parameters in a molecule, such as the potential felt by an electron, have been evaluated. According to our model and definition, the molecular characteristic contour of the equilibrium geometry configuration is drawn and a vivid intuitive picture for describing the forming or breaking of a chemical bond is displayed.

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Authors and Affiliations

  1. Department of Chemistry, Liaoning Normal University, 116029, Dalian, China

    Dongxia Zhao & Zhongzhi Yang

  2. State Key Laboratory of Computational Theoretical Chemistry, Jilin University, 110023, Changchun, China

    Dongxia Zhao & Zhongzhi Yang

Authors
  1. Dongxia Zhao
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  2. Zhongzhi Yang
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Additional information

Project supported by the National Natural Foundation of China (Grant No. 29873021).

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Zhao, D., Yang, Z. Theory on the molecular characteristic contour (I). Sc. China Ser. B-Chem. 42, 391–399 (1999). https://doi.org/10.1007/BF02873968

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  • DOI: https://doi.org/10.1007/BF02873968

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