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考虑自旋轨道效应的分子离子RbH(+)低电子态的理论计算

Theoretical calculation of the low lying electronic states of the molecular ion RbH(+) with spin-orbit effects.

作者信息

Korek M, Hammoud S, Allouche A R, Harb T

机构信息

Faculty of Science, Physics Department, Beirut Arab University, Beirut, Lebanon.

出版信息

J Chem Phys. 2008 Nov 28;129(20):204304. doi: 10.1063/1.2992074.

Abstract

The potential energy has been calculated for the 42 lowest electronic states of symmetries Omega=12,32,52, for the molecular ion RbH(+). Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parametrized [script-l]-dependent polarization potentials. Gaussian basis sets have been used for both atoms, and spin-orbit effects have been taken into account. The spectroscopic constants for 19 electronic states have been calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. The permanent dipole moment and the transition dipole moments have been calculated for the considered Omega states. Through the canonical functions approach the eigenvalue E(v), the abscissas of the corresponding turning points (r(min) and r(max)) and the rotational constants B(v) have been calculated. The comparison of the present results with those available in literature shows a very good agreement.

摘要

已针对分子离子RbH(+)的Ω = 12、32、52对称性的42个最低电子态计算了势能。使用从头算方法,该计算基于非经验赝势和参数化的与[脚本-l]相关的极化势。两个原子均使用了高斯基组,并考虑了自旋轨道效应。通过将计算出的能量值拟合为核间距r的多项式,计算了19个电子态的光谱常数。已针对所考虑的Ω态计算了永久偶极矩和跃迁偶极矩。通过正则函数方法,计算了本征值E(v)、相应转折点的横坐标(r(min)和r(max))以及转动常数B(v)。将当前结果与文献中的结果进行比较,显示出非常好的一致性。

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