Issue 21, 2012

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 (H2O)6 is the most stable among eight isomers examined, because the dispersion energy is the largest among them.

Graphical abstract: 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

Article information

Article type
Paper
Submitted
22 Jan 2012
Accepted
13 Apr 2012
First published
13 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 7787-7794

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

S. Iwata, Phys. Chem. Chem. Phys., 2012, 14, 7787 DOI: 10.1039/C2CP40217C

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