W. Zrafi

Ab Initio Investigation of the Electronic Structure and Spectroscopy of LiTe and LiTe+ Including Spin–Orbit Coupling: Prospects for Laser Cooling

The electronic structure and spectroscopic properties of neutral LiTe and ionic LiTe+ molecules are investigated using high-level ab initio calculations based on the CASSCF/MRCI + Q method, employing the aug-cc-pV5Z basis set for Li and an effective core potential for Te. Potential energy curves, spectroscopic consta...