We suggest a novel self-consistent quantum chemistry approach 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 have been studied at the second-order Møller-Plesset (MP2) level. The average monomer dipole moments for water and methanol in their liquid phases are calculated to be 2.65D and 2.39D, 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.

References

Yaoquan Tu and Aatto Laaksonen,
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Yaoquan Tu and Aatto Laaksonen,
Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol
International Journal of Quantum Chemistry International Journal of Quantum Chemistry, 102, 888-896 (2005).
(J.A. Pople Memorial Issue).