Ab initio study of optical properties of rhodamine 6G molecular dimers -: art. no. 044301

被引：48

作者：

Gavrilenko, VI ^{[1
]}

Noginov, MA ^{[1
]}

机构：

[1] Norfolk State Univ, Mat Res Ctr, Norfolk, VA 23504 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 04期

关键词：

D O I：

10.1063/1.2158987

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：

Equilibrium atomic geometries of rhodamine 6G (R6G) dye molecule dimers are studied using density-functional theory. Electron-energy structure and optical properties of R6G H and J dimers are calculated using the generalized gradient approximation method with ab initio pseudopotentials. Our theory predicts substantial redshifts or blueshifts of the optical absorption spectra of R6G dye molecules after aggregation in J or H dimers, respectively. Predicted optical properties of R6G dimers are interpreted in terms of interatomic and intermolecular interactions. Results of the calculations are discussed in comparison with experimental data. (c) 2006 American Institute of Physics.

引用

页数：6

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