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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four 'Black Box' Methods
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Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four 'Black Box' Methods

机译：小分子的相关极化，静态极化和动态极化。四种“黑匣子”方法的比较

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摘要

Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), and the coupled cluster singles and doubles linear response function method, CCSDLR. The frequency dependence of the polarizabilities is given in terms of the dipole oscillator strength sum rules or Cauchy moments S(-4) and S(-6). Two basis sets were employed, Sadlej's medium size polarized basis set and Dunning's correlation consistent basis set of triple-ζ quality augmented by two diffuse functions of each angular momentum (daug-cc-pVTZ). The results are compared to other theoretical results as well as to experimental values for the static polarizabilities, polarizability anisotropies, and Cauchy moments. Frequency-dependent polarizabilities and polarizability anisotropies, calculated at the CCSDLR level using the daug-cc-pVTZ basis set, are presented for five typical laser frequencies.
机译：使用四种“黑匣子”从头算方法，计算了十三种小分子的分子静态和动态极化率，随机相位近似，RPA，二阶极化传播子逼近，SOPPA，二阶极化传播子逼近与耦合簇单分子将振幅SOPPA（CCSD）加倍，并将耦合簇单线性响应函数法CCSDLR加倍。极化率的频率依赖性根据偶极子振荡器强度和规则或柯西矩S（-4）和S（-6）给出。使用了两个基集，分别是Sadlej的中等极化基集和三重ζ质量的Dunning相关一致基集，其中每个角动量的两个扩散函数（daug-cc-pVTZ）对其进行了增强。将结果与其他理论结果以及静态极化率，极化率各向异性和柯西矩的实验值进行比较。给出了五个典型激光频率在CCSDLR级别使用daug-cc-pVTZ基集计算出的频率相关的极化率和极化率各向异性。

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