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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Off-Resonant Electronic and Vibrational Molecular Polarizabilities. Time-Dependent Collective-Oscillator Expansion
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Off-Resonant Electronic and Vibrational Molecular Polarizabilities. Time-Dependent Collective-Oscillator Expansion

机译：非共振电子和振动分子极化率。随时间变化的集体振荡器扩展

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摘要

The nonlinear optical response of molecules is calculated using classical equations of motion for the electronic density matrix coupled to nuclear coordinates. The equations apply to an arbitrary (gauge-invariant) parametrization of the electronic density matrix. The electronic problem is treated at the time-dependent Hartree-Fock level, but the extension to time-dependent density functional theory is straightforward. An expansion in the inverse nuclear masses provides a low-cost calculation of polarizabilities at intermediate frequencies (high compared to nuclear vibrations and low compared to electronic transitions). This regime is particularly relevant for optical materials applications. Closed expressions are derived for the electronic and nuclear contributions to the lowest two polarizabilities α and β.
机译：分子的非线性光学响应是使用经典运动方程式计算的，用于耦合到核坐标的电子密度矩阵。这些方程式适用于电子密度矩阵的任意（量规不变）参数化。电子问题是在与时间有关的Hartree-Fock级别上处理的，但是对与时间有关的密度泛函理论的扩展很简单。逆核质量的扩展提供了中频极化率的低成本计算（与核振动相比较高，而与电子跃迁相比较低）。该方案对于光学材料应用特别重要。对于电子和核能对最低的两个极化率α和β的贡献，得出封闭式。

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