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

作者：Augustovicova L; Soldan P^*

来源：Journal of Chemical Physics, 2012, 136(8): 084311.

DOI：10.1063/1.3690459

• ab initio calculations
• bound states
• caesium alloys
• coupled cluster calculations
• ground states
• lithium alloys
• magnesium alloys
• molecular moments
• potassium alloys
• potential energy surfaces
• rotational-vibrational states
• rubidium alloys
• sodium alloys

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.

• 出版日期2012-2-28