The stability of S-states of unit-charge Coulomb three-body systems: from H− to H2+

King, Andrew W, Longford, Frank and Cox, Hazel (2013) The stability of S-states of unit-charge Coulomb three-body systems: from H− to H2+. Journal of Chemical Physics, 139 (22). p. 224306. ISSN 0021-9606

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Abstract

High accuracy non-relativistic quantum chemical calculations of the ground state energies and wavefunctions of symmetric three-particle Coulomb systems of the form {m ± 1 m ± 2 m ∓ 3 } , m 1 = m 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 3), where a 3 =m −1 3 /(m −1 1 +m −1 2 +m −1 3 ) is the reciprocal mass of the uniquely charged particle. It is found that the function is not minimal at a 3 = 0 which corresponds to ∞H− nor is it minimal at the positronium negative ion (Ps−) the system with the least absolute energetic gain by association with a third particle; the function g(a 3) is minimal at m 1/m 3 = 0.49, and a possible physical interpretation in terms of the transition from atomic-like to molecular-like is provided.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Subjects: Q Science > QD Chemistry > QD0450 Physical and theoretical chemistry
Depositing User: Hazel Cox
Date Deposited: 07 May 2015 08:33
Last Modified: 09 Sep 2017 20:21
URI: http://sro.sussex.ac.uk/id/eprint/53888

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