ClF diatomic molecule: rovibrational spectra

Abstract

Following the first principles the analytic Born-Oppenheimer (BO) potential curve for the ground state $X^1{\Sigma }^{+}$ of the molecule ClF is proposed for whole range of internuclear distances $R\in [0,\infty )$. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole expansion at large distances $R$, it has the form of two-point Pade approximant and provides 3-4 figures in rovibrational energies. It supports 5719 rovibrational states with maximal vibrational number ${\nu }_{max}=47$ and maximal angular momentum $L_{max}=210$ including 36 weakly-bound states close to threshold (to dissociation limit) with the energies $\lesssim 10^{-4}$ Hartree. The van der Waals constant $C_6^{(ClF)}\sim 29.3$ a.u. is predicted.

12 pages, 2 figures; post-publication version Chemical Physics Letters 799 (2022) 139642: a few important typos fixed, Appendix with Mathematica-12 code for solving the nuclear Schroedinger equation in Lagrange Mesh Method added

Cited by in corpus (1)

• HCl, DCl and TCl diatomic molecules in their ground state: predicting Born-Oppenheimer rovibrational spectra