Electronic structure calculation of the MgAlk (Alk= K, Rb, Cs) molecules for laser cooling experiments

Publication date: Available online 8 March 2017 Source:Computational and Theoretical Chemistry Author(s): Dunia Houalla, Wael Chmaisani, Nayla El-Kork, Mahmoud Korek The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI+Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants Te, ωe, ωexe, Be, Re, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv and the abscissas of the turning points R min , and R max , have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules. Graphical abstract

Source: Computational and Theoretical Chemistry - March 8, 2017 Category: Chemistry Source Type: research