The Role of the Electrostatic Potential in Modeling Hydrogen Bonding and Other Non-Covalent Interactions
作者： Peter A. Kollman
DOI: 10.1007/978-1-4757-9634-6_11
关键词: Component (UML) 、 Chemical physics 、 Molecular recognition 、 Non-covalent interactions 、 Intermolecular force 、 Quantum 、 Hydrogen bond 、 Lone pair
摘要: One of the goals theoretical chemist is to correctly model complex processes chemistry. In case intermolecular forces, he has various models from which can choose, very simple point-multipole classical sophisticated quantum mechanical calculations. It thesis this chapter that electrostatic potential provided most useful “simple model” in understanding non-covalent interactions. Detailed calculations, particularly those employing Morokuma component analysis,1 have enabled one critically assess strengths and failings model; and, thus, greatly aided its development.
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