Tohme Samir N, Korek Mahmoud, Awad Ramadan
Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, Lebanon.
J Chem Phys. 2015 Mar 21;142(11):114312. doi: 10.1063/1.4914472.
Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.
从头算技术已被应用于研究LiYb分子的电子结构。在玻恩-奥本海默近似下，计算了基态以及29个低激发双重态和四重态电子态的势能曲线。利用完全活性空间自洽场、多参考组态相互作用以及二级瑞利-薛定谔微扰理论对这些态进行了研究。通过使用两种不同的计算技术和五种不同类型的基组，研究了光谱常数ωe、Re、Be等以及静态偶极矩μ。利用正则函数方法计算了本征值Ev、转动常数Bv、离心畸变常数Dv以及转折点横坐标Rmin和Rmax。通过不同技术计算得到的本工作中几个电子态的值与文献中可得的值之间的比较显示出非常好的一致性。这里首次研究了21个新的电子态。
