Journal of Computational Chemistry · 1984 · 3.4K citations · 28 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsElectrostatic Interactions In BiomoleculesElectrostatics In BiomoleculesInteratomic PotentialsMolecular ModelingMolecular Orbital TheoryAb Initio CalculationsAb Initio Molecular CalculationsChargesElectrostatic Potential CalculationsInteratomic Potential ModelsMolecular Electrostatic PotentialMolecular Electrostatics Of Nucleic AcidsQuantum Chemical Modeling
Abstract We present an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model. Our computational approach is similar to those presented by Momany [ J. Phys. Chem. , 82 , 592 (1978)], Smit, Derissen, and van Duijneveldt [ Mol. Phys. , 37 , 521 (1979)], and Cox and Williams [ J. Comput. Chem. , 2 , 304 (1981)], but differs in the approach to choosing the positions for evaluating the potential. In this article, we present applications to the molecules H 2 O, CH 3 OH, (CH 3 ) 2 O, H 2 CO, NH 3 , (CH 3 O) 2 PO , deoxyribose, ribose, adenine, 9‐CH 3 adenine, thymine, 1‐CH 3 thymine, guanine, 9‐CH 3 guanine, cytosine, 1‐CH 3 cytosine, uracil, and 1‐CH 3 uracil. We also address the question of inclusion of “lone pairs,” their location and charge.
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