title: Energy analysis of weak electron-donor-acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms.
abstract: The third order single excitation perturbation theory corrected with the dispersion energy based on the locally projected molecular orbital was applied to study the weak electron-donor-acceptor (charge-transfer) complexes and the hydrogen bonds in the water clusters. In the weak electron-donor-acceptor complexes, the dispersion energy is larger than the charge-transfer energy in absolute value. The dispersion energy is as large as the charge-transfer energy in the hydrogen bond. The cage form of (H(2)O)(6) is the most stable among eight isomers examined, because the dispersion energy is the largest among them.
authors.affiliation: Toyota Physical and Chemical Research Institute, Nagakute, Aichi 480-1192, Japan. iwatasue@toyotariken.jp
authors.forename: Suehiro
authors.initials: S
authors.lastname: Iwata