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

Abstrakt

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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3690459]

Klíčová slova

• ab initio calculations
• bound states
• coupled cluster calculations
• ground states
• molecular moments
• potential energy surfaces
• rotational-vibrational states