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• W2051316899 abstract "We perform a systematical investigation on the dynamic changing feature of the molecular shape and size and electron density distribution in the process of a rare-gas atom (He, Ne, Ar, and Kr) approaching a hydrogen molecule by an ab initio method. In terms of the molecular face (MF) theory, the polarization effect in the above processes is vividly demonstrated. There is a good linear correlation between our average variation rate (Saver) of molecular intrinsic characteristic radius at the contacting point and the experimental polarizability of the rare-gas atoms. This indicates that the MF theory can well represent the intermolecular polarization effect. Interestingly, the pictures of shape changing, charge-flow, and exchange repulsion processes especially on the reacting active areas have been clearly observed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011" @default.
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• W2051316899 date "2011-10-27" @default.
• W2051316899 modified "2023-09-24" @default.
• W2051316899 title "Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule" @default.
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• W2051316899 doi "https://doi.org/10.1002/qua.23249" @default.
• W2051316899 hasPublicationYear "2011" @default.
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