Ab initio study of ground and excited states of (LiCa)-Li-6-Ca-40 and (LiSr)-Li-6-Sr-88 molecules

作者：Gopakumar Geetha^*; Abe Minori; Hada Masahiko; Kajita Masatoshi

来源：Journal of Chemical Physics, 2013, 138(19): 194307.

DOI：10.1063/1.4804622

We present quantum-chemical calculations for the ground and some low-lying excited states of isolated LiCa and LiSr molecules using multi-state complete active space second-order perturbation theory (MS-CASPT2). The potential energy curves (PECs) and their corresponding spectroscopic constants, obtained at the spin-free (SF) and spin-orbit (SO) levels, agree well with available experimental values. Our SO-MS-CASPT2 calculation at the atomic limit (R = 100 a.u.) with the largest basis set reproduces experimental atomic excitation energies within 3% for both LiCa and LiSr. In addition, permanent dipole moments and transition dipole moments at the SF level are also obtained. Rovibrational calculations of the ground and selected excited states, together with the spontaneous emission rates, demonstrate that the formation of ultracold LiCa and LiSr molecules in low-lying vibrational levels of the electronic ground state may be possible.

• 出版日期2013-5-21