Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth‐order many‐body perturbation theory calculations
Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth‐order many‐body perturbation theory calculations
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来自四阶多体微扰理论计算的 N2 的多极矩、极化率和超极化率
DOI：
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发表时间：
1988
期刊：
影响因子：
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通讯作者：
A. Thakkar
中科院分区：
文献类型：
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作者：
G. Maroulis;A. Thakkar
所有的多极矩，极化率和超极化率张量，直到第四阶的计算为地面1 <$+g态的N2在其平衡键长。这些性质是在存在各种点电荷构型的情况下从N2的四阶Mo/ller-Plesset微扰理论能量获得的。电子相关被发现影响的纵向分量最多。这些张量的一些各向异性的变化高达105%时，列入电子相关。计算结果与以往可靠的理论值和实验值符合得很好。四极-四极（C）和偶极-八极极化率以及偶极-偶极-四极（B）和偶极-偶极（γ）超极化率的计算值是目前最精确的。我们对这些量的各向同性平均值的最佳无振动估计是C=40.371 e2 a40 E− 1 h，B=−149 e3 a40 E− 2 h，γ= 830 e4 a40 E− 3 h。
All multipole moment, polarizability, and hyperpolarizability tensors up to the fourth rank are calculated for the ground 1Σ+g state of N2 at its equilibrium bond length. These properties are obtained from fourth‐order Mo/ller–Plesset perturbation theory energies of N2 in the presence of various configurations of point charges. Electron correlation was found to affect the longitudinal components the most. Some of the anisotropies of these tensors change by as much as 105% upon inclusion of electron correlation. The results are in good agreement with all previous reliable theoretical and experimental values. The calculated values of the quadrupole–quadrupole (C) and dipole–octopole polarizabilities, and the dipole–dipole–quadrupole (B) and dipole–dipole–dipole–dipole (γ) hyperpolarizabilities are the most accurate ones available. Our best vibrationless estimates of the isotropic averages of these quantities are C=40.371 e2 a40 E−1h, B=−149 e3 a40 E−2h, and γ=830e4 a40 E−3h.