English

The H$_2^+$ molecular ion: low-lying states

Quantum Physics 2019-08-13 v3 Atomic Physics Chemical Physics

Abstract

Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in {\it J. Phys. B44, 101002 (2011)}. The ten low-lying eigenstates of H2+_2^+ of the quantum numbers (n,m,\La,±)(n,m,\La,\pm)\, with n=m=0n=m=0 at \La=0,1,2\La=0,1,2, with n=1n=1, m=0m=0 and n=0n=0, m=1m=1 at \La=0\La=0 of both parities are explored for all interproton distances RR. For all these states this approximation provides the relative accuracy 105\lesssim 10^{-5} (not less than 5 s.d.) locally, for any real coordinate xx in eigenfunctions, when for total energy E(R)E(R) it gives 10-11 s.d. for R[0,50]R \in [0,50]~a.u. Corrections to the approximation are evaluated in the specially-designed, convergent perturbation theory. Separation constants are found with not less than 8 s.d. The oscillator strength for the electric dipole transitions E1E1 is calculated with not less than 6~s.d. A dramatic dip in the E1E1 oscillator strength f1s\sig3p\siuf_{1s\si_g-3p\si_u} at RReqR \sim R_{eq} is observed. The magnetic dipole and electric quadrupole transitions are calculated for the first time with not less than 6~s.d. in oscillator strength. For two lowest states (0,0,0,±)(0,0,0,\pm) (or, equivalently, 1s\sig1s\si_g and 2p\siu2p\si_u states) the potential curves are checked and confirmed in the Lagrange mesh method within 12~s.d. Based on them the Energy Gap between 1s\sig1s\si_g and 2p\siu2p\si_u potential curves is approximated with modified Pade ReR[Pade(8/7)](R)R e^{-R} [Pade(8/7)](R) with not less than 4-5 figures at R[0,40]R \in [0, 40]\,a.u. Sum of potential curves E1s\sig+E2p\siuE_{1s\si_g} + E_{2p\si_u} is approximated by Pade 1/R[Pade(5/8)](R)1/R [Pade(5/8)](R) in R[0,40]R \in [0, 40]\,a.u. with not less than {3-4} figures.

Keywords

Cite

@article{arxiv.1401.8009,
  title  = {The H$_2^+$ molecular ion: low-lying states},
  author = {Horacio Olivares-Pilón and Alexander V. Turbiner},
  journal= {arXiv preprint arXiv:1401.8009},
  year   = {2019}
}

Comments

45 pages, 10 tables, 35 figures, 33 refs., text partly rewritten, 2 tables removed, 3 figures removed but 3 added, 3 references added

R2 v1 2026-06-22T02:58:11.850Z