ISSN:
0948-5023
Keywords:
Keywords Molecular electrostatic potential, AM1, PM3, MNDO, Point charge model
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Two quasi-multipole electrostatic models for molecular charge distributions are presented. They assign arrays of point charges to nonhydrogen atoms on the basis of hybrid orbitals or localised molecular orbitals. When used with common semiempirical MO-techniques, they reproduce natural atomic orbital derived point charge (NAO-PC) and ab initio molecular potentials well. The localised orbital technique (LMO-PC) is intuitively more attractive than the hybrid orbital-point charge (HO-PC) method, although the former is more CPU-intensive.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s0089400060452
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