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Gaussian Multipole Model (GMM)
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DOI：10.1021/ct900348b.png)
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摘要
En 中文
An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential calculated at the B3LYP/6-31G(star) and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer energies, intermolecular density overlap integrals, and permanent molecular multipole moments with their respective ab initio values. For the case of water, the atomic Gaussian multipole moments Q(tm) are shown to be a smooth function of internal geometry (bond length and angle), which can be approximated by a truncated linear Taylor series. In addition, results are given when the Gaussian multipole charge density is applied to a model for exchange-repulsion energy based on the intermolecular density overlap.
Keyword:
POLARIZABLE MOLECULAR-MECHANICS
INTERMOLECULAR INTERACTION ENERGY
CLASSICAL FORCE-FIELDS
FLUCTUATING CHARGE
ELECTROSTATIC POTENTIALS
DYNAMICS SIMULATIONS
ATOMIC CHARGES
WATER
DENSITY
EXPANSIONS
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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