Zhang, PengSadeghpour, HosseinDalgarno, Alexander2011-09-162010Zhang, Peng, Hossein R. Sadeghpour, and Alexander Dalgarno. 2010. Structure and spectroscopy of ground and excited states of LiYb. Journal of Chemical Physics 133(4): 044306.0021-9606http://nrs.harvard.edu/urn-3:HUL.InstRepos:5132921Multireference 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.en-USconfiguration interactionscoupled cluster calculationsexcited statesFranck-Condon factorsground stateslithium compoundsmolecular momentspolarisabilitypotential energy surfacesrelativistic correctionsspin-orbit interactionsvibrational statesJournal Article2011-09-1610.1063/1.3462245