El-Kork Nayla, Abu El Kher Nariman, Korjieh Farah, Chtay John Anwar, Korek Mahmoud
Khalifa University, P.O. Box 57, Sharjah, United Arab Emirates.
Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809, Lebanon.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Apr 15;177:170-196. doi: 10.1016/j.saa.2017.01.035. Epub 2017 Jan 24.
A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules.
通过分别计算BeF、CaF和MgF分子24个、26个和27个高激发电子态的精确势能曲线、静态偶极矩、光谱常数以及振转计算，对激光冷却的可行性进行了理论研究。为了理解它们最低电子态的电子结构并了解其化学键的特征行为，对这三种分子采用了完全活性空间自洽场（CASSCF）方法，并结合含Davidson校正（+Q）的多参考组态相互作用MRCI方法（包括单双激发）进行了高水平计算。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良好的一致性。在本工作中，首次对所研究的三种分子的50个新的激发电子态进行了研究。
