Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol

AbstractA 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