Electron correlation effects in hyperpolarizabilities of p-nitroaniline
Electron correlation effects in hyperpolarizabilities of p-nitroaniline
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DOI：
10.1021/j100108a010
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发表时间：
1993-02
期刊：
影响因子：
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通讯作者：
Fiona Sim;S. Chin;M. Dupuis;J. Rice
中科院分区：
文献类型：
--
作者：
Fiona Sim;S. Chin;M. Dupuis;J. Rice
探讨了电子相关效应在测定对硝基苯胺的平衡结构和超极化率中的重要性。二阶微扰理论给出的静态超极化率比没有电子相关的静态超极化率高88% ~ 100%。这些值通过自洽场频率相关贡献进行缩放，以便与实验测量结果进行比较
The importance of including electron correlation effects in the determination of the equilibrium structure and hyperpolarizabilities of p-nitroaniline is investigated. Second-order perturbation theory gives static hyperpolarizabilities which are 88% to 100% larger than those obtained without electron correlation. These values are scaled by a self-consistent field frequency-dependent contribution for comparison with experimental measurements