The H₂^+ molecular ion: low-lying states

DOI10.1016/J.AOP.2016.07.018zbMATH Open1380.81493arXiv1401.8009OpenAlexW2963695329MaRDI QIDQ1700965FDOQ1700965

Authors: Horacio Olivares-Pilón, A. V. Turbiner

Publication date: 22 February 2018

Published in: Annals of Physics (Search for Journal in Brave)

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 H

_{2}^{+}

of the quantum numbers

(n, m, L a, p m)

, with

n = m = 0

at

L a = 0, 1, 2

, with

n = 1

,

m = 0

and

n = 0

,

m = 1

at

L a = 0

of both parities are explored for all interproton distances

R

. For all these states this approximation provides the relative accuracy

l e s s s i m 1 0^{- 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 i n [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

E 1

is calculated with not less than 6~s.d. A dramatic dip in the

E 1

oscillator strength

f_{1 s s i_{g} - 3 p s i_{u}}

at

R s i m R_{e q}

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