A hybrid approach combining energy density analysis with the interaction energy decomposition method

Journal of Computational Chemistry
Yoshiumi Kawamura, Hiromi Nakai

Abstract

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 x 1) surface.

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Citations

Feb 8, 1985·Biochimica Et Biophysica Acta·H BanfićR F Irvine
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Oct 7, 2011·The Journal of Chemical Physics·Hiromi NakaiYasuaki Kikuchi
Jun 11, 2005·The Journal of Chemical Physics·Hiromi NakaiShiaki Hyodo
Jan 26, 2007·The Journal of Chemical Physics·Yutaka ImamuraHiromi Nakai
Oct 18, 2013·Journal of Computational Chemistry·Yutaka ImamuraHiromi Nakai
May 16, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marcos MandadoRicardo A Mosquera
Nov 17, 2006·Journal of Computational Chemistry·Dmitri G Fedorov, Kazuo Kitaura
Apr 25, 2007·Journal of Computational Chemistry·Tomoko AkamaHiromi Nakai
Jul 14, 2009·Journal of Chemical Theory and Computation·Atsushi IkedaShigeyoshi Sakaki
Aug 20, 2019·The Journal of Physical Chemistry. a·Hiromi NakaiKairi Nakamura
May 22, 2007·The Journal of Physical Chemistry. a·Dmitri G Fedorov, Kazuo Kitaura

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