期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3271798
关键词
bonds (chemical); charge exchange
资金
- ONR [N00014-09-WR20155]
- AFOSR [F1ATA09086G002, F1ATA09086G003]
A method is presented for extending any bond-order potential (BOP) to include charge transfer between atoms through a modification of the split-charge equilibration (SQE) formalism. Variable limits on the maximum allowed charge transfer between atomic pairs are defined by mapping bond order to an amount of shared charge in each bond. Charge transfer is interpreted as an asymmetry in how the shared charge is distributed between the atoms of the bond. Charge equilibration (QE) assesses the asymmetry of the shared charge, while the BOP converts this asymmetry to the actual amount of charge transferred. When applied to large molecules, this BOP/SQE method does not exhibit the unrealistic growth of charges that is often associated with QE models.
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