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

doi:10.1021/jp909221a

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

J Phys Chem A. 2010 Jan 21;114(2):1109-17. doi: 10.1021/jp909221a.

Authors

Claudia G Giribet¹, Martín C Ruiz de Azúa

Affiliation

¹ Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina. giribet@df.uba.ar

PMID: 19957982
DOI: 10.1021/jp909221a

Abstract

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 (H(2)O)(N) (N = 2, 3, 4) are discussed.