表面科学
Online ISSN : 1881-4743
Print ISSN : 0388-5321
特集:第一原理計算
表面-分子相互作用系の量子化学計算に関する最近の動向
中井 浩巳
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ジャーナル フリー

2007 年 28 巻 3 号 p. 150-159

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Recent trends in quantum chemical calculations for surface-molecule interacting systems are explained mainly by introducing the theoretical studies of our group. This paper first compares the features of quantum chemical calculations based on the molecular orbital (MO) method and the density functional theory (DFT). Next, we illustrate both fundamental and advanced subjects on the modelling of the surface-molecule interacting systems: namely, a cluster model and a periodic model. A novel analytical technique of the quantum chemical calculations, that is, energy density analysis (EDA) is introduced by using several examples.

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