Atom monopole-dipole interaction model with limited delocalization length for polarizabilities of polyenes

被引:13
作者
Shanker, B [1 ]
Applequist, J [1 ]
机构
[1] IOWA STATE UNIV SCI & TECHNOL,DEPT BIOCHEM & BIOPHYS,AMES,IA 50011
关键词
D O I
10.1021/jp9611481
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The atom monopole-dipole interaction (AMDI) model allows charge transfer along a conjugated chain and has been used to predict the polarizabilities of aromatic hydrocarbons. But as this model does not predict the polarizabilities of very long polyenes, we introduce the concept of ''delocalization length'' that restricts charge transfer such that the maximum length that the electron traverses is a certain number of atoms and not the entire chain. We test this approach for a series of polyenes for two delocalization lengths of 11 atoms and 13 atoms. We find that the polarizabilities computed using this method agree well with the existing quantum mechanical calculations.
引用
收藏
页码:10834 / 10836
页数:3
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