Magneto-optical activity: Gauge-invariant calculations in the random-phase approximation
Magneto-optical activity: Gauge-invariant calculations in the random-phase approximation
复制标题
磁光活动：随机相位近似中的规范不变计算
DOI：
10.1080/00268977200102461
复制
发表时间：
1972
影响因子：
1.7
通讯作者：
J. Linderberg
中科院分区：
文献类型：
--
作者：
L. Seamans;J. Linderberg
The use of London's gauge-invariant orbitals in the calculation of magnetic rotational strengths is investigated. Self-consistent molecular orbitals at non-zero magnetic field strengths have been determined in the Pariser-Parr-Pople model and these have been employed in the calculation of excitation energies and transition moments according to the mono-excited configuration interaction and the random phase approximations. Applications to the magneto-optical activity of aniline, phenol, and benzonitrile are reported. The results are origin-independent and compare well with experimental values.
