✦ LIBER ✦
Heuristic intermolecular potential function for the methane–water interaction based on ab initio quantum-mechanical calculations
✍ Scribed by S. W. Harrison; S. Swaminathan; David L. Beveridge; Robert Ditchfield
- Publisher
- John Wiley and Sons
- Year
- 1978
- Tongue
- English
- Weight
- 446 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
An analytical potential function for the pairwise interaction of methane and water is reported. The function is representative of 225 ab initio quantum‐mechanical calculations of the intermolecular interaction using 6–31G self‐consistent‐field molecular‐orbital theory. The statistical parameters of the curve fitting are given and isoenergy contour maps of the interaction energy are presented and discussed.