Localization Character of LFMO and NBO and Interaction Energy Analysis

Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (1): 96.

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Localization Character of LFMO and NBO and Interaction Energy Analysis

LIU Xiang-Wen, BAO Peng, YU Zhong-Heng

State Key Laboratory of Stable and Unstable Species, Institute of Chemistry,Chinese Academy of Sciences, Beijing 100080, China

Received:2005-01-06 Online:2006-01-10 Published:2006-01-10
Contact: YU Zhong-Heng,E-mail: yuzh@icas.ac.cn

Abstract

Abstract:

To analyze the vertical resonance energy(VRE) of C₁₂H₆, the localized fragment molecular orbital(LFMO) and the natural bond orbital(NBO) basic sets are constructed. Then, the NBO and Morokuma′s SCF energetic analysis are performed over each of them. The VRE, obtained from the NBO electronic analysis, is always unstable. But the VRE, obtained from Morokuma′s SCF energy partition, depends on the basis set. In addition, the singly diagonalized process for the Fock matrix in the NBO energetic analysis ignores the electronic coupling between σ and π systems. In a word, the NBO basic set and its energetic analysis seems to be unreasonable as far as the calculation of VRE is concerned.

Key words: Natural bond orbital(NBO); Localized fragment molecular orbital(LFMO); Singly diagonalization; Morokuma′s SCF; Vertical resonance energy

CLC Number:

O641
O626

TrendMD:

LIU Xiang-Wen, BAO Peng, YU Zhong-Heng. Localization Character of LFMO and NBO and Interaction Energy Analysis[J]. Chem. J. Chinese Universities, 2006, 27(1): 96.

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Localization Character of LFMO and NBO and Interaction Energy Analysis

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