ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A computational procedure which introduces some electron correlation into quantum mechanical calculations is described. Diverse applications are given. Among these, the method gives values of 65.6 kcal/mole for the dissociation energy of LiH, 62.0 kcal/mole for the ring-opening energy of cyclopropane, and 9.123 × 155 dynes/cm for the O-H stretching force constant of H2O. These results, and others given, suggest that our procedure has great potential and provides a very economical method for introducing electron correlation into a wave-function.
Zusätzliches Material:
4 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560110203
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