ISSN:
1573-4951
Keywords:
Heat of formation
;
Molecular geometry
;
Charge density distribution
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A π-SCF/Molecular Mechanics method (PIMM) for the calculation of heats of formation, molecular geometries and charge density distributions of organic molecules is described. The method combines a π-SCF molecular orbital calculation and the σ-charge evaluation procedure PEOE of Marsilli and Gasteiger with molecular mechanics. The formulas and parameters use are given. A series of results for small molecules is presented and compared with experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00124341
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