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Stereo-electronic vibrational and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

机译：立体电子振动和环境对大分子系统极化率的影响：可行的非谐协议

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摘要

Reliable computations of linear and non-linear optical properties of molecular systems in condensed phases require a proper account of stereo-electronic, vibrational, and environmental effects. In the framework of density functional theory, these effects can be accurately introduced using second-order vibrational perturbation theory in conjunction with polarizable continuum models. We illustrate the combination of an anharmonic description of the ground-state potential energy surface with solvation effects treated with the polarizable continuum model (PCM) in the calculation of the electronic, zero-point, and pure vibrational polarizabilities of selected systems. The description of the solvation environment is enriched by taking into account the dynamical aspects of the solute-solvent interactions through the inclusion of both electronic and vibrational non-equilbrium effects, as well as the direct effect of the solvent on the electric field that generates the molecular response (local field effect). This treatment yields accurate results which can be directly compared with experimental findings without the need of empirical corrections.
机译：分子相在凝聚相中的线性和非线性光学性质的可靠计算需要适当考虑立体电子，振动和环境效应。在密度泛函理论的框架中，可以使用二阶振动摄动理论结合可极化连续体模型来准确引入这些效应。我们在计算选定系统的电子，零点和纯振动极化率时，说明了对基态势能表面的非谐描述与用可极化连续体模型（PCM）处理的溶剂化作用的组合。通过考虑溶质与溶剂之间相互作用的动力学方面（包括电子和振动非e态作用）以及溶剂对电场产生的直​​接影响，丰富了溶剂化环境的描述。分子反应（局部场效应）。该处理产生准确的结果，可以将其直接与实验结果进行比较，而无需进行经验校正。

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