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A hybrid approach combining energy density analysis with the interaction energy decomposition method
Author(s) -
Kawamura Yoshiumi,
Nakai Hiromi
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20117
Subject(s) - interaction energy , decomposition , energy (signal processing) , scheme (mathematics) , charge exchange , energy exchange , adsorption , exchange interaction , computer science , chemical physics , statistical physics , chemistry , computational chemistry , biological system , computational physics , physics , molecule , mathematics , ion , quantum mechanics , mathematical analysis , organic chemistry , biology , atmospheric sciences , ferromagnetism
We propose a new analysis technique for characterizing molecular interactions that combines an energy decomposition scheme, such as the Kitaura–Morokuma decomposition method, with energy density analysis, which partitions the total energy of the system into atomic contributions. The combined scheme, termed Interaction‐EDA, enables us to estimate the local contribution of interaction energy components, such as electrostatic, exchange, polarization, and charge transfer. The evaluation of the local interaction energy is rather important in large systems. For a numerical assessment, the Interaction‐EDA method is applied to the process of CO adsorption on Si(100) − (2 × 1) surface. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1882–1887, 2004