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Studies in hydrogen bonding: Association within mixed dimers of water, methanol, ammonia, and methylamine using the empirical potential EPEN
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.540030109
Subject(s) - methylamine , ammonia , ab initio , methanol , chemistry , hydrogen bond , molecule , computational chemistry , hydrogen , organic chemistry
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 methods.