✦ LIBER ✦
A double self-consistent-field method for electron correlation: Applications to LiH, H2O, and cyclopropane
✍ Scribed by A. Liakus; G. A. Gallup
- Publisher
- John Wiley and Sons
- Year
- 1977
- Tongue
- English
- Weight
- 849 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
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.