Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 112, Issue 17, Pages 7300-7306Publisher
AMER INST PHYSICS
DOI: 10.1063/1.481370
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A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal mol(-1). (C) 2000 American Institute of Physics. [S0021-9606(00)30817-0].
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