A double self‐consistent‐field method for electron correlation: Applications to LiH, H 2 O, and cyclopropane | Zendy

Liakus A. | Zendy; Gallup G. A. | Zendy

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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

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.

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