Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule

被引：4
|
作者：
Liang, WZ [1 ]
Yokojima, S [1 ]
Chen, GH [1 ]
机构：
[1] Univ Hong Kong, Dept Chem, Hong Kong, Peoples R China
来源：
CHEMICAL PHYSICS | 2003年 / 289卷 / 2-3期
关键词：
D O I：
10.1016/S0301-0104(03)00019-3
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：
A method to calculate the circular dichroism (CD) spectra of macromolecules has been developed, The intermediate neglect of differential overlap technique for spectroscopy (INDO/S) semiempirical Hamiltonian and the full multipole expansion is adopted, The method has been employed to calculate the CD spectra of pentahelicene, and excellent agreement with the experimental result is obtained. Combined with the localized-density-matrix (LDM) method, the new method can be employed to calculate the CD spectra of large molecules. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：175 / 189
页数：15
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