Structure and Spectroscopy of Ground and Excited States of LiYb
| Title: | Structure and Spectroscopy of Ground and Excited States of LiYb |
| Author: |
Dalgarno, Alexander; Zhang, Peng; Sadeghpour, Hossein R.
Note: Order does not necessarily reflect citation order of authors. |
| Citation: | Zhang, 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. |
| Full Text & Related Files: |
Dalgarno_Structure.pdf (540.2Kb; PDF) 
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| 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. |
| Published Version: | doi:10.1063/1.3462245 |
| Terms of Use: | This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP |
| Citable link to this page: | http://nrs.harvard.edu/urn-3:HUL.InstRepos:5132921 |
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