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The intermolecular vibrations of the bifurcated water dimer: An Ab initio study
Author(s) -
Muguet F. F.,
Robinson G. W.,
BassezMuguet M.P.
Publication year - 1991
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.560390320
Subject(s) - water dimer , intermolecular force , dimer , libration (molecule) , ab initio , chemistry , basis set , eigenvalues and eigenvectors , ab initio quantum chemistry methods , computational chemistry , molecular physics , computation , chemical physics , physics , hydrogen bond , molecule , quantum mechanics , mathematics , geometry , density functional theory , algorithm , point (geometry) , organic chemistry
The intermolecular modes of the bifurcated water dimer are determined at the HF level using an extended basis set. In these computations, the donor libration frequency is found to be real and the bifurcated structure does not collapse toward the linear dimer. This result is contrary to all previous ab initio computations, which have predicted a Hessian with one negative eigenvalue. A good representation of other intermolecular modes, such as the libration of the acceptor, also requires an extended basis set. An interesting infrared active transition is predicted around 444 cm −1 . This transition, which corresponds to the donor wag, is found in the low‐temperature spectrum of water in a N 2 matrix.