List of Publications by Department for the Academic Year Theoretical electronic structure with rovibrational calculations of alkaliberyllium molecules BeX (X = K, Rb, Cs)
Abstract
The low–lying electronic states (doublet and quartet) of the diatomic molecules BeK, BeRb and
BeCs have been investigated theoretically based on the ab initio Complete Active Space Self
Consistent Field (CASSF), and the Multi-Reference Configuration Interaction with Davidson
correction MRCI+Q. The potential energy (PECs) and dipole moment (DMs) curves have been
investigated for the 25, 28, and 24 low-lying electronic states in the representation of 2s+
(+/-)
for
BeK, BeRb, and BeCs molecules respectively along with the transition dipole moments (TDMs)
between the ground state and four excited electronic states, in addition to static dipole
polarizability for ground states. The spectroscopic constants, the internuclear distance Re, the
rotational constant Be, and the electronic energy Te have been calculated. The vibrational energy
Ev, the rotational constant Bv, the centrifugal distortion Dv, and the turning points Rmin and Rmax
(up to vibrational level v =50) were obtained using the canonical function approach. By
comparing our data with those given in literature (for several electronic states) shows a good
agreement. This work represents investigation of new electronic states for BeX molecules (X=K,
Rb and Cs) for the first time
Journal/Conference Information
physica scripta,DOI: https://doi.org/10.1088/1402-4896/ab9bda, ISSN: -, Volume: 95, Issue: 8, Pages Range: 085-402,