Gavrilenko V I, Noginov M A
Center for Materials Research, Norfolk State University, Norfolk, Virginia 23504, USA.
J Chem Phys. 2006 Jan 28;124(4):044301. doi: 10.1063/1.2158987.
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.
利用密度泛函理论研究了罗丹明6G（R6G）染料分子二聚体的平衡原子几何结构。采用广义梯度近似方法和从头算赝势计算了R6G H型和J型二聚体的电子能量结构及光学性质。我们的理论预测，R6G染料分子分别聚集形成J型或H型二聚体后，其光吸收光谱会出现显著的红移或蓝移。根据原子间和分子间相互作用对R6G二聚体预测的光学性质进行了解释。并将计算结果与实验数据进行了比较讨论。
