Literature DB >> 19957982

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

Claudia G Giribet1, Martín C Ruiz de Azúa.   

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.

Entities:  

Year:  2010        PMID: 19957982     DOI: 10.1021/jp909221a

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  1 in total

1.  Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes.

Authors:  Paulo McMiller C de Oliveira; Juliana A B Silva; Ricardo L Longo
Journal:  J Mol Model       Date:  2017-02-04       Impact factor: 1.810

  1 in total

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