| Literature DB >> 22380046 |
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.Entities:
Year: 2012 PMID: 22380046 DOI: 10.1063/1.3690459
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488