ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We apply completely transferable, strictly localized molecular orbitals for the calculation of molecular electrostatic fields. This approach, derived from our previous bond fragment method for the calculation of molecular electrostatic potentials, reduces computational efforts drastically. The fields around small molecules containing first- and second-row atoms are systematically overestimated as compared with ab initio calculations with a minimal STO-3G basis set. However, deviations can be corrected by a simple multiplicative factor, which means that the overall shape of the potential and field around the molecule is correctly reproduced. Our approximate field can be used to determine possible hydration sites around molecules as proposed earlier by Peinel and coworkers. Application of the method is illustrated on the formamide molecule.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560310607
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