Ab initio properties of MgAlk (Alk = Li, Na, K, Rb, Cs)

Abstract

High level ab initio calculations are performed on the ground electronic state of diatomic molecules MgAlk (Alk = Li, Na, K, Rb, Cs). Potential energy curves and dipole moment functions are determined making use of the single-reference unrestricted and restricted coupled-cluster methods with large basis sets. Basic spectroscopic properties of the ground electronic states are derived from ro-vibrational bound state calculations. © 2012 American Institute of Physics.