期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 11, 页码 4779-4788出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct4005454
关键词
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资金
- Scientific Research Foundation - Flanders
- research board of Ghent University
- FONDECYT [11090013]
- Canada Research Chairs
A system in a spatially degenerate ground state responds in a qualitatively different way to positive and negative point charges. This means that the molecular electrostatic potential is ill-defined for degenerate ground negative point charges. This means that the molecular states due to the ill-defined nature of the electron density. It also means that it is impossible, in practice, to define fixed atomic charges for molecular mechanics simulations of molecules with (quasi-)degenerate ground states. Atomic-polarizability-based models and electronegativity-equalization-type models for molecular polarization also fail to capture this effect. We demonstrate the ambiguity in the electrostatic potential using several molecules of different degree of degeneracy, quasi-degeneracy, and symmetry.
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