Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

作者：Diniz Leonardo G^*; Kirnosov Nikita; Alijah Alexander; Mohallem Jose R; Adamowicz Ludwik

来源：Journal of Molecular Spectroscopy, 2016, 322: 22-28.

DOI：10.1016/j.jms.2016.03.001

• Dipole moment
• Einstein coefficients
• Non-adiabatic effects

A very accurate dipole moment curve (DMC) for the ground X-1 Sigma(+) electronic state of the (LiH)-Li-7 molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with Delta J = -1 and Delta v <= 5. The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of (LiH)-Li-7 available in the literature.

• 出版日期2016-4