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Title: The stability of S-states of unit-charge Coulomb three-body systems: From H{sup −} to H{sub 2}{sup +}

High accuracy non-relativistic quantum chemical calculations of the ground state energies and wavefunctions of symmetric three-particle Coulomb systems of the form (m{sub 1}{sup ±}m{sub 2}{sup ±}m{sub 3}{sup ∓}), m{sub 1} = m{sub 2}, are calculated using an efficient and effective series solution method in a triple orthogonal Laguerre basis set. These energies are used to determine an accurate lower bound to the stability zone of unit-charge three-particle Coulomb systems using an expression for the width of the stability band in terms of g, the fractional additional binding due to a third particle. The results are presented in the form of a reciprocal mass fraction ternary diagram and the energies used to derive a parameterised function g(a{sub 3}), where a{sub 3}=m{sub 3}{sup −1}/(m{sub 1}{sup −1}+m{sub 2}{sup −1}+m{sub 3}{sup −1}) is the reciprocal mass of the uniquely charged particle. It is found that the function is not minimal at a{sub 3} = 0 which corresponds to ∞H{sup −} nor is it minimal at the positronium negative ion (Ps{sup −}) the system with the least absolute energetic gain by association with a third particle; the function g(a{sub 3}) is minimal at m{sub 1}/m{sub 3} = 0.49, and a possible physical interpretation in termsmore » of the transition from atomic-like to molecular-like is provided.« less
Authors:
; ;  [1]
  1. Department of Chemistry, University of Sussex, Falmer, Brighton BN1 9QJ (United Kingdom)
Publication Date:
OSTI Identifier:
22253820
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; ANIONS; GROUND STATES; HYDROGEN IONS 2 PLUS; PARTICLES; RELATIVISTIC RANGE; STABILITY