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The Structure of Dilute Clusters of Methane and Water by ab Initio Quantum Mechanical Calculations

✍ Scribed by Ruckenstein, Eli; Shulgin, Ivan L.; Tilson, Jeffrey L.

Book ID
120032011
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
226 KB
Volume
107
Category
Article
ISSN
1089-5639

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Heuristic intermolecular potential funct
Heuristic intermolecular potential function for the methane–water interaction based on ab initio quantum-mechanical calculations
✍ S. W. Harrison; S. Swaminathan; David L. Beveridge; Robert Ditchfield 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 446 KB

## 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 statistic