An approach to computing electrostatic charges for molecules

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<jats:title>Abstract</jats:title><jats:p>We present an approach for deriving net atomic charges from <jats:italic>ab initio</jats:italic> 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 [<jats:italic>J. Phys. Chem.</jats:italic>, <jats:bold>82</jats:bold>, 592 (1978)], Smit, Derissen, and van Duijneveldt [<jats:italic>Mol. Phys.</jats:italic>, <jats:bold>37</jats:bold>, 521 (1979)], and Cox and Williams [<jats:italic>J. Comput. Chem.</jats:italic>, <jats:bold>2</jats:bold>, 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<jats:sub>2</jats:sub>O, CH<jats:sub>3</jats:sub>OH, (CH<jats:sub>3</jats:sub>)<jats:sub>2</jats:sub>O, H<jats:sub>2</jats:sub>CO, NH<jats:sub>3</jats:sub>, (CH<jats:sub>3</jats:sub>O)<jats:sub>2</jats:sub>PO<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/tex2gif-stack-1.gif" xlink:title="urn:x-wiley:01928651:media:JCC540050204:tex2gif-stack-1" />, deoxyribose, ribose, adenine, 9‐CH<jats:sub>3</jats:sub> adenine, thymine, 1‐CH<jats:sub>3</jats:sub> thymine, guanine, 9‐CH<jats:sub>3</jats:sub> guanine, cytosine, 1‐CH<jats:sub>3</jats:sub> cytosine, uracil, and 1‐CH<jats:sub>3</jats:sub> uracil. We also address the question of inclusion of “lone pairs,” their location and charge.</jats:p>

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