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Density functional studies on hydrogen‐bonded complexes
Author(s) -
Kieninger Martina,
Suhai Sädor
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520218
Subject(s) - density functional theory , chemistry , computational chemistry , hydrogen , chemical physics , organic chemistry
Results of density functional calculations will be reported on a variety of hydrogen‐bonded complexes, ranging from weak to strong hydrogen bonds. The charged bimolecular NH 3 NH 4 +complex and the dimers of water and methanol were investigated using a local approximation of the exchange‐correlation potential and two different nonlocal potentials with gradient corrections. In the case of the water dimers, the dependence of the results on the extension of the atomic basis set has also been investigated. The equilibrium structures of all complexes have been determined. Dipole moments, hydrogen‐bond lengths, and hydrogen‐bonding energies, calculated with corrections for the basis‐set superposition error using the counterpoise method, have been found to agree well with the corresponding experimental results. © 1994 John Wiley & Sons, Inc.