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Multiple minima hypersurfaces of water clusters for calculations of association energy
Author(s) -
Montero Luis A.,
Molina José,
Fabian Jürgen
Publication year - 2000
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 - 10.1002/1097-461x(2000)79:1<8::aid-qua2>3.0.co;2-0
Subject(s) - maxima and minima , trimer , tetramer , chemistry , cluster (spacecraft) , thermodynamics , virial coefficient , intermolecular force , hamiltonian (control theory) , statistical physics , computational chemistry , physics , molecule , mathematics , mathematical analysis , mathematical optimization , biochemistry , dimer , organic chemistry , computer science , programming language , enzyme
Multiple minima of water cluster hypersurfaces are explored to find thermodynamic properties by means of the corresponding partition functions of their canonical distributions. The combination of semiempirical quantum chemical procedures for calculating the cluster energies in local minima of supermolecules and the statistical thermodynamics approach for both the evaluation of macroscopic association energies and the possible reduction by average of absolute errors intrinsic to the parametrized Hamiltonian are shown to provide an appropriate model for comparison between experimental and theoretical results. The method can explicitly take into account environmental effects due to intermolecular interaction. Water trimer and tetramer association energies of −10.9 and −14.1 kJ/mol obtained from virial coefficient calculations compare very well to the values of −10.5 and −16.4 kJ/mol, respectively, found for the theoretical association energies in this paper. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 8–16, 2000