CLOPPA-IPPP analysis of cooperative effects in H-bonded molecular complexes. 2. Application to the static molecular polarizability tensor.

CLAUDIA G. GIRIBET; MARTÍN C. RUIZ DE AZÚA

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Año: 2009 vol. 114 p. 1109 - 1117

1089-5639

The cooperative effects on the polarizability tensor are analyzed by means of the IPPP-CLOPPA approach. The decomposition of the polarizability allows classifying these effects in those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As suitable examples, cooperative effects on the polarizability tensor of linear complexes (CNH)N and (H2O)N (N=2,3,4) are discussed.