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Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol
Author(s) -
Tu Yaoquan,
Laaksonen Aatto
Publication year - 2005
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.20451
Subject(s) - polarizability , chemistry , quantum chemistry , dipole , molecule , monomer , methanol , intermolecular force , quadrupole , chemical physics , electronic structure , computational chemistry , atomic physics , organic chemistry , physics , supramolecular chemistry , polymer
A self‐consistent quantum chemistry approach is presented to study the electronic properties of a single molecule in condensed phases where Coulomb interaction is predominant in the intermolecular interactions. Using the approach, implemented in this work in a self‐consistent charge way, the electronic properties of a single water molecule in water clusters, liquid water, and those of a single methanol molecule in liquid methanol are studied at the second‐order Møller–Plesset level. The average monomer dipole moments for water and methanol in their liquid phases are calculated to be 2.65 D and 2.39 D, respectively. The changes in quadrupole moments are also discussed. For water monomer, the polarizability changes upon going from gas state to interaction systems are reported, as well. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005