The H[formula omitted] molecular ion: Low-lying states

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 Turbiner and Olivares-Pilon (2011). The ten low-lying eigenstates of H2+ of the quantum numbers (n,m,Λ,±) with n=m=0 at Λ=0,1,2, with n=1, m=0 and n=0, m=1 at Λ=0 of both parities are explored for all interproton distances R. For all these states this approximation provides the relative accuracy ≲10−5 (not less than 5 s.d.) locally, for any real coordinate x in eigenfunctions, when for total energy E(R) it gives 10–11 s.d. for R∈[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 E1 is calculated with not less than 6 s.d. A dramatic dip in the E1 oscillator strength f1sσg−3pσu at R∼Req 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,±) (or, equivalently, 1sσg and 2pσu states) the potential curves are checked and confirmed in the Lagrange mesh method within 12 s.d. Based on them the Energy Gap between 1sσg and 2pσu potential curves is approximated with modified Pade Re−R[Pade(8/7)](R) with not less than 4–5 figures at R∈[0,40]a.u. Sum of potential curves E1sσg+E2pσu is approximated by Pade 1/R[Pade(5/8)](R) in R∈[0,40]a.u. with not less than 3–4 figures.