Charge equilibration for molecular dynamics simulations
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Charge equilibration (QEq) for molecular dynamics simulations [1] [2] is a technique for calculating the distribution of charges within a (large) molecule. This distribution can change with time to match changes in the local environment.
Electronegativity and electronic hardness
The atomic electronegativity is given by [3]
where IP is the ionisation potential, and EA is the electron affinity. The electronic hardness is given by [4]
Charge equilibration potential energy
Split-charge formalism
Fluctuating-charge formalism
QTPIE
References
- ↑ Wilfried J. Mortier, Karin Van Genechten, Johann Gasteiger "Electronegativity equalization: application and parametrization", Journal of the American Chemical Society 107 pp. 829-835 (1985)
- ↑ Anthony K. Rappe and William A. Goddard III "Charge equilibration for molecular dynamics simulations", Journal of Physical Chemistry 95 pp. 3358-3363 (1991)
- ↑ Robert S. Mulliken "A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities", Journal of Chemical Physics 2 pp. 782-793 (1934)
- ↑ Robert G. Parr and Ralph G. Pearson "Absolute hardness: companion parameter to absolute electronegativity", Journal of the American Chemical Society 105 pp. 7512-7516 (1983)
- ↑ Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nicholas J. Mosey "A generalization of the charge equilibration method for nonmetallic materials", Journal of Chemical Physics 125 094108 (2006)
- ↑ Jiahao Chen and Todd J. Martínez "QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics", Chemical Physics Letters 438 pp. 315-320 (2007)
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