A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the Ã-&Xtilde; Electronic Band System of HO(2).
A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the Ã-&Xtilde; Electronic Band System of HO(2).
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HO(2) 电子能带系统中伦纳相互作用和磁偶极子跃迁的理论研究；
DOI：
10.1006/jmsp.1999.7919
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发表时间：
1999
影响因子：
1.4
通讯作者：
Hirsch
中科院分区：
文献类型：
--
作者：
Osmann;Bunker;Jensen;Buenker;Gu;Hirsch
用RENNER（P.詹森，M. Brumm，W. P. Kraemer和P.R.掩体，J. Mol.光谱分析171，31-57（1995））。在这种转变中涉及的两个电子态具有强烈弯曲的平衡几何形状，但它们相互关联在一起形成线性的（2）Pi态。结果，状态中的能级模式受到电子角动量效应的影响（即，Renner效应和自旋-轨道耦合）。为了模拟光谱，我们从头计算势能面，电偶极矩面，磁偶极矩面，自旋轨道耦合参数，和电子角动量矩阵元。在光谱中发生的一些禁戒Δ K（a）= 0跃迁是由磁偶极跃迁矩引起的，而其他的是电偶极跃迁，由于Renner相互作用、自旋-轨道耦合或由于旋转-振动相互作用而获得强度。我们的计算中考虑到了所有这些影响。电偶极跃迁矩非常小（在基态平衡几何结构下为0.017 D），因此磁偶极跃迁非常明显;最强的磁偶极跃迁被计算为比最强的电偶极跃迁弱约10倍。在此之前的实验任务（E。H.芬克和D. A. Ramsay，J. Mol.光谱分析185，304-324（1997））在理论上得到证实。版权所有1999年学术出版社。
The Ã(2)A' --> &Xtilde;(2)A" electronic band system of HO(2) has been simulated in emission using an extended version of the program RENNER (P. Jensen, M. Brumm, W. P. Kraemer, and P. R. Bunker, J. Mol. Spectrosc. 171, 31-57 (1995)). The two electronic states involved in this transition have strongly bent equilibrium geometries but they correlate together to form a (2)Pi state at linearity. As a result the energy level pattern in the states is affected by electronic angular momentum effects (i.e., the Renner effect and spin-orbit coupling). To simulate the spectrum, we have calculated ab initio the potential energy surfaces, electric dipole moment surfaces, magnetic dipole moment surfaces, spin-orbit coupling parameter, and the electronic angular momentum matrix elements. Some of the forbidden DeltaK(a) = 0 transitions occurring in the spectrum are induced by the magnetic dipole transition moment, and the others are electric dipole transitions that gain intensity because of the Renner interaction, spin-orbit coupling, or because of rotation-vibration interaction. All of these effects are allowed for in our calculation. The electric dipole transition moment is very small (0.017 D at the ground state equilibrium geometry) and because of this the magnetic dipole transitions are quite visible; the strongest magnetic dipole transitions are calculated to be about 10 times weaker than the strongest electric dipole transitions. In this way previous experimental assignments (E. H. Fink and D. A. Ramsay, J. Mol. Spectrosc. 185, 304-324 (1997)) are confirmed theoretically. Copyright 1999 Academic Press.
影响因子：
1.4
作者：
P. Jensen;M. Brumm;W. Kraemer;P. Bunker
通讯作者：
P. Jensen;M. Brumm;W. Kraemer;P. Bunker