Yesudas Kada, Jemmis Eluvathingal D, Bhanuprakash Kotamarthi
School of Chemistry, Indian Institute of Science Education and Research, Thiruvananthapuram - 695 016, India.
Phys Chem Chem Phys. 2015 May 21;17(19):12988-99. doi: 10.1039/c5cp01410g.
Broken symmetry and symmetry adapted cluster-configuration interaction techniques help to understand the structure-property relationships like impact of conjugation length on the electronic structure, small energy optical absorption and third-order polarizabilities in symmetric ketocyanine dyes. The sum-over-states approximation truncated to essential states model helped to understand the origin of the negative sign and the most relevant components of average static third-order polarizabilities. The results can be used as a design principle to model the ketocyanine dyes which can absorb in the visible to near-infrared region and show large negative third-order nonlinear activity.
破缺对称性和对称适配簇组态相互作用技术有助于理解诸如共轭长度对对称酮菁染料电子结构、小能量光吸收和三阶极化率的影响等结构-性质关系。截断到基本态模型的态叠加近似有助于理解平均静态三阶极化率负号的起源以及最相关的分量。这些结果可作为一种设计原则，用于对可在可见光到近红外区域吸收并表现出大的负三阶非线性活性的酮菁染料进行建模。
