Low-lying electronic states of LiF molecule with inner electrons correlation

<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>