Electric dipole transition moments and permanent dipole moments for spin–orbit configuration interaction wave functions

• Published in: Computer physics communications Vol. 183; no. 3; pp. 594 - 599
• Main Authors: Roostaei, B., Ermler, W.C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2012
• Subjects: Circuits; Configuration interaction; Coupling (molecular); Dipole moment; Electric dipoles; Electric potential; Mathematical analysis; Spin–orbit configuration interaction; Transition moment; Wave functions; Transition moment; Spin–orbit configuration interaction; Dipole moment
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2011.12.003

A procedure for calculating electric dipole transition moments and permanent dipole moments from spin–orbit configuration interaction (SOCI) wave functions has been developed in the context of the COLUMBUS ab initio electronic structure programs. The SOCI procedure requires relativistic effective core potentials and their corresponding spin–orbit coupling operators to define the molecular Hamiltonian, electric dipole transition moment and permanent dipole moment matrices. The procedure can be used for any molecular system for which the COLUMBUS SOCI circuits are applicable. Example applications are reported for transition moments and dipole moments for a series of electronic states of LiBe and LiSr defined in diatomic relativistic ωω-coupling.