10.6084/m9.figshare.1285460.v2
Ming-jie Wan
Ming-jie
Wan
Duo-hui Huang
Duo-hui
Huang
Jun-sheng Yang
Jun-sheng
Yang
Qi-long Cao
Qi-long
Cao
Cheng-guo Jin
Cheng-guo
Jin
Fan-hou Wang
Fan-hou
Wang
Low-lying electronic states of LiF molecule with inner electrons correlation
Taylor & Francis Group
2015
manifold
Awcv 5z basis sets
spectroscopic properties
well
Spectroscopic parameters
dissociation
orbit
characterise
singlet
moment
dispersion coefficients
LiF molecule
oscillator strengths
energy curves
configuration
data
electrons correlation
interaction
equilibrium distances
triplet states
2015-05-22 10:30:56
Journal contribution
https://tandf.figshare.com/articles/journal_contribution/Low_lying_electronic_states_of_LiF_molecule_with_inner_electrons_correlation/1285460
<div><p>The potential energy curves and dipole moments of the low-lying electronic states of LiF molecule are performed by using highly accurate multi-reference configuration interaction with Awcv5z basis sets. 1s, the inner shell of Li is considered as the closed orbit, which is used to characterise the spectroscopic properties of a manifold of singlet and triplet states. 16 electronic states correlate with two lowest dissociation channels Li(<sup>2</sup>S)+F(<sup>2</sup>P) and Li(<sup>2</sup>P)+F(<sup>2</sup>P) are investigated. Spectroscopic parameters of the ground state X<sup>1</sup>Σ<sup>+</sup> have been evaluated and critically compared with the available experimental values and the other theoretical data. However, spectroscopic parameters of 1<sup>3</sup>Π, 1<sup>1</sup>Δ, 1<sup>1</sup>Σ<sup>−</sup>, 1<sup>1</sup>Π, 1<sup>3</sup>Σ<sup>+</sup>, 2<sup>3</sup>Σ<sup>+</sup>, 1<sup>3</sup>Δ, 1<sup>3</sup>Σ<sup>−</sup>, 2<sup>3</sup>Π, 2<sup>1</sup>Π, 3<sup>3</sup>Π, 3<sup>1</sup>Π and 3<sup>3</sup>Σ<sup>+</sup> states are studied for the first time. These 13 excited states have shallow potential wells, and the dispersion coefficients of these excited states are predicted. In additional, oscillator strengths of excited states at equilibrium distances are also predicted.</p></div>