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Theory on the molecular characteristic contou(II)

Molecular intrinsic characteristic contours of several typical organic molecules

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Abstract

The molecular intrinsic characteristic contour (MlCC) is defined based on the classical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MlCC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MlCCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MlCC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.

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Authors and Affiliations

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

    Lidong Gong, Dongxia Zhao & Zhongzhi Yang

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  1. Lidong Gong
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  2. Dongxia Zhao
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  3. Zhongzhi Yang
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Correspondence to Zhongzhi Yang.

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Gong, L., Zhao, D. & Yang, Z. Theory on the molecular characteristic contou(II). Sc. China Ser. B-Chem. 48, 89–100 (2005). https://doi.org/10.1360/04yb0127

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  • DOI: https://doi.org/10.1360/04yb0127

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