The H₂^+ molecular ion: low-lying states

DOI10.1016/J.AOP.2016.07.018MaRDI QIDQ1700965zbMATH OpenOpenAlexFDO

Authors Horacio Olivares-Pilón, A. V. Turbiner

Publication date 22 February 2018

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

Full work available at URL https://arxiv.org/abs/1401.8009

zbMATH Keywords

approximate solutionselectronic structureradiative transitions\(\mathrm H_2^+\) ionpotential curves

Mathematics Subject Classification ID

Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular physics (81V55)

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 $(n,m,La,pm)$, with $n=m=0$ at $La=0,1,2$, with $n=1$, $m=0$ and $n=0$, $m=1$ at $La=0$ of both parities are explored for all interproton distances $R$. For all these states this approximation provides the relative accuracy $lesssim10^{-5}$ (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 $Rin[0,50]$~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 $f_{1ss{i}_g-3ps{i}_u}$ at $Rsim{R}_{eq}$ 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 $(0,0,0,pm)$ (or, equivalently, $1ss{i}_g$ and $2ps{i}_u$ states) the potential curves are checked and confirmed in the Lagrange mesh method within 12~s.d. Based on them the Energy Gap between $1ss{i}_g$ and $2ps{i}_u$ potential curves is approximated with modified Pade $R{e}^{-R}[Pade(8/7)](R)$ with not less than 4-5 figures at $Rin[0,40]$,a.u. Sum of potential curves $E_{1ss{i}_g}+E_{2ps{i}_u}$ is approximated by Pade $1/R[Pade(5/8)](R)$ in $Rin[0,40]$,a.u. with not less than {3-4} figures.

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Cites work

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Cited in

(7)

• Exact analytical solutions of the Schrödinger equation for a two dimensional purely sextic double-well potential
• Electron-induced dissociation in \(H_2^+\), \(HD^+\) and \(HT^+\)
• Three-body problem of \(H^{+}_{2}\) ion
• Analytical evaluation of the short-range interaction energy for ground state H⁺₂
• Formation of HD in reactive collisions of D⁺ions with H₂at low temperatures
• Distorted \(s\)-type orbitals: the \(\mathrm {H}^{+}_{2}\) problem revisited
• Continued fractions and the hydrogen molecular ion H\(_2^+\)

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