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Studies in hydrogen bonding: Association within small clusters of water, methanol, and ammonia molecules using Jorgensen's intermolecular pair potentials

✍ Scribed by George Brink; Leslie Glasser

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 621 KB
Volume: 3
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540030213

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✦ Synopsis

Abstract

The geometries of the dimer, trimer, and tetramer hydrogen‐bonded clusters of water, methanol, and ammonia molecules have been derived using previously published intermolecular pair potentials containing constants optimized from ab initio calculations. The lowest energy forms for the dimers of all three types of molecules have an open structure, while the trimers and tetramers have cyclic structures. The results are compared with those previously described using another empirical potential, EPEN.

📜 SIMILAR VOLUMES

Studies in hydrogen bonding: Association

Studies in hydrogen bonding: Association within mixed dimers of water, methanol, ammonia, and methylamine using the empirical potential EPEN

✍ George Brink; Leslie Glasser 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 459 KB

## Abstract An empirical potential EPEN has been used to find the stable geometries and approximate hydrogenbond energies of the mixed dimers formed between molecules of water, methanol, ammonia, and methylamine. These results are compared with results in the literature obtained using __ab initio__