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Studies in hydrogen bonding: Association within small clusters of water, methanol, and ammonia molecules using Jorgensen's intermolecular pair potentials
Author(s) -
Brink George,
Glasser Leslie
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030213
Subject(s) - tetramer , trimer , intermolecular force , dimer , chemistry , hydrogen bond , molecule , ab initio , computational chemistry , water dimer , ammonia , ab initio quantum chemistry methods , methanol , organic chemistry , enzyme
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 .