作者: M. Menéndez , A. Martín Pendás , B. Braïda , A. Savin
DOI: 10.1016/J.COMPTC.2014.10.004
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摘要: Connecting the accurate Quantum Mechanics to chemical view is first of foremost purposes interpretative methods in general, and topological analysis particular. In this field methods, Maximum Probability Domains (MPD) analysis, conceptually appealing but has not been extensively applied yet. study we provide general vision coming out from MPD on two main family bonds: polar-covalent ionic bonds. An interesting picture arises concerning solution associated covalent bonds, displaying a prolate shape that extends preferentially orthogonal direction bond axis, along it. The polarity only affects marginally domain shape, though further probability seems allow quantifying Concerning bond, resonating emerges, which compatible, refines, usual electrostatic oppositely-charged atoms interaction.