CLOPPA-IPPP 分析氢键分子复合物中的协同效应。2. 静态分子极化率张量的应用。

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

机构信息

Department of Physics, Facultad de Ciencias Exactas y Naturales, University of Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina.

出版信息

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

DOI:10.1021/jp909221a

PMID:19957982

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.

摘要

采用 IPPP-CLOPPA 方法分析了极化率张量的协同效应。通过对极化率的分解，可以将这些效应分为由于几何结构变化引起的效应和直接涉及传输机制的效应。后一种贡献可以进一步分类，考虑到其电子起源。作为合适的例子，讨论了线性配合物 (CNH)(N) 和 (H(2)O)(N) (N = 2, 3, 4) 的极化率张量的协同效应。