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Studies in hydrogen bonding: Association in ammonia using an empirical potential
Author(s) -
Brink George,
Glasser Leslie
Publication year - 1981
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.540020207
Subject(s) - trimer , tetramer , dipole , moment (physics) , dimer , chemistry , hydrogen bond , computational chemistry , chemical physics , molecular physics , molecule , physics , quantum mechanics , organic chemistry , enzyme
The empirical potential EPEN /2 has been used to establish the structures of isolated hydrogen‐bonding ammonia clusters. The most stable forms of the dimer have a linear or near‐linear structure. The trimer has a closed structure with zero dipole moment. Two stable tetramer forms were found: one with a closed structure and zero dipole moment in agreement with experimental findings, and one with a pyramidal structure with nonzero dipole moment which may be an artifact of the EPEN /2 potential. The relation of the dimer structures to the limited available experimental information is discussed.