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Start Over Author "Hou, Dongyan" Topic density functionals Topic electron configuration

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1 results on '"Hou, Dongyan"'

1. Ab initio and density functional study on the molecular electrostatic potential of C32

Author

Wang, Donglai, Sun, Xiaoping, Xin, Guang, and Hou, Dongyan

Subjects
*DENSITY functionals, *ELECTROSTATICS, *FULLERENES, *STABILITY (Mechanics), *MATHEMATICAL optimization, *ELECTRON configuration
Abstract

Abstract: Ab initio and density functional theory (DFT) methods at the HF/6-31G*, B3LYP/6-31G*, MP2/6-31G*, and MP2/TZVP levels of theory were applied to the investigation of the relative stability of six fullerene isomers of C32. Full geometry optimization of the systems was carried out and electrostatic potential distributions were calculated. The effect of electron correlation on the electrostatic potential distribution of C32 isomers was analyzed. [Copyright &y& Elsevier]

Published
2010
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