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A double self‐consistent‐field method for electron correlation: Applications to LiH, H 2 O, and cyclopropane
Author(s) -
Liakus A.,
Gallup G. A.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560110203
Subject(s) - cyclopropane , bond dissociation energy , electronic correlation , chemistry , dissociation (chemistry) , wave function , electron , potential energy , computational chemistry , field (mathematics) , atomic physics , force field (fiction) , ring (chemistry) , physics , quantum mechanics , mathematics , organic chemistry , pure mathematics
Abstract 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 × 15 5 dynes/cm for the O–H stretching force constant of H 2 O. 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.