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ClF diatomic molecule: rovibrational spectra

Chemical Physics 2023-09-06 v2 Atomic Physics

Abstract

Following the first principles the analytic Born-Oppenheimer (BO) potential curve for the ground state X1Σ+X^1\Sigma^+ of the molecule ClF is proposed for whole range of internuclear distances R[0,)R \in [0,\infty). It is based on matching the perturbation theory at small internuclear distances RR and multipole expansion at large distances RR, 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 νmax=47\nu_{max} = 47 and maximal angular momentum Lmax=210L_{max} = 210 including 36 weakly-bound states close to threshold (to dissociation limit) with the energies 104\lesssim 10^{-4} Hartree. The van der Waals constant C6(ClF)  29.3C^{(ClF)}_6\ \sim\ 29.3 a.u. is predicted.

Keywords

Cite

@article{arxiv.2202.10666,
  title  = {ClF diatomic molecule: rovibrational spectra},
  author = {Horacio Olivares Pilon and Alexander V Turbiner},
  journal= {arXiv preprint arXiv:2202.10666},
  year   = {2023}
}

Comments

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

R2 v1 2026-06-24T09:49:09.148Z