Vibrational Raman optical activity calculations using London atomic orbitals
Vibrational Raman optical activity calculations using London atomic orbitals
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DOI：
10.1039/fd9949900165
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发表时间：
1994
影响因子：
3.4
通讯作者：
T. Helgaker;K. Ruud;Keld L. Bak;P. Jørgensen;J. Olsen
中科院分区：
文献类型：
--
作者：
T. Helgaker;K. Ruud;Keld L. Bak;P. Jørgensen;J. Olsen
在自洽场（SCF）理论水平上对拉曼微分强度进行了从头计算。利用自洽场线性响应理论计算了入射光频率下的电偶极-电偶极、电偶极-磁偶极和电偶极-电四极极化率张量。采用伦敦原子轨道，对计算施加规范原点不变性。在谐波近似下对CFHDT和甲基环氧乙烷进行了计算。
Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole–electric dipole, electric dipole–magnetic dipole and electric dipole–electric quadrupole polarizability tensors are calculated at the frequency of the incident light, using SCF linear response theory. London atomic orbitals are employed, imposing gauge origin invariance on the calculations. Calculations have been carried out in the harmonic approximation for CFHDT and methyloxirane.