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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods
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On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods

机译：借助量子力学方法计算溶液中分子的微观静态超极化率的局部场因子

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摘要

We present a simple computational method to connect the computed ab initio values of static dipole polarizabilities and hyperpolarizabilities of molecules in solution with their experimental counterparts. The connection is done in terms of local field factors. We show that formulas used by experimentalists are not adequate, and that they can be replaced by a reformulation of the quantum-mechanical codes for the calculation of (hyper)polarizabilities in solution by using a realistic description of the solvent reaction field (i.e., a cavity with the proper molecular shape). This reformulation leads to an additional set of hyperpolarizability values which take into account local modifications to the external static field. This second set of values has a direct relation with the macroscopic susceptibility tensors and, when compared to that derived from standard calculations, allows one to evaluate realistic local field factors.
机译：我们提出了一种简单的计算方法，将溶液中分子的静态偶极极化率和超极化率的从头算值与其实验对应物连接起来。连接是根据本地现场因素完成的。我们证明实验人员使用的公式不够充分，并且可以用对溶剂反应场的实际描述来重新定义量子力学代码，以计算溶液中的（超）极化率。具有适当分子形状的空腔）。这种重新形成导致考虑到对外部静态场的局部修改的另一组超极化率值。第二组值与宏观磁化率张量有直接关系，与标准计算得出的值相比，它可以评估实际的局部场因子。

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