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Published on: May 29, 2018
Structure and spectroscopy of ground and excited states of LiYb
P Zhang1, H R Sadeghpour, A Dalgarno
1ITAMP, Harvard-Smithsonian Center for Astrophysics, 60 Garden St., Cambridge, Massachusetts 02138, USA.
Abstract:
Multireference configuration interaction and coupled cluster calculations have been carried out to determine the potential energy curves for the ground and low-lying excited states of the LiYb molecule. The scalar relativistic effects have been included by means of the Douglas-Kroll Hamiltonian and effective core potential and the spin-orbit couplings have been evaluated by the full microscopic Breit-Pauli operator. The LiYb permanent dipole moment, static dipole polarizability, and Franck-Condon factors have been determined. Perturbations of the vibrational spectrum due to nonadiabatic interactions are discussed.
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