Quantum effects of nuclear motion in three-particle diatomic ions

Baskerville, Adam L, King, Andrew W and Cox, Hazel (2016) Quantum effects of nuclear motion in three-particle diatomic ions. Physical Review A, 94. 042512. ISSN 1050-2947

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Abstract

A high accuracy, non-relativistic wavefunction is used to study nuclear motion in the ground state of three-particle {a+1a+2a-3} electronic and muonic molecular systems without assuming the Born Oppenheimer approximation. Intracule densities and center of mass particle densities show that as the mass ratio mai/ma3, i=1,2, becomes smaller, the localisation of the like-charged particles (nuclei) a1 and a2 decreases. A new coordinate system is used to calculate center of mass particle densities for systems where a1≠a2. It is shown that the nuclear motion is strongly correlated and depends on the relative masses of the nuclei a1 and a2 rather than just their absolute mass. The heavier particle is always more localised and, the lighter the partner mass, the greater the localisation. It is shown, for systems with ma1<ma2, that the ratio of (i) the density maximum and (ii) the full width at half maximum (FWHM) of the radial distribution of each nucleus from the center of mass, is directly proportional to the mass ratio of the nuclei: ma1/ma2 for the former and ma2/ma1 for the latter, thus quantifying a quantum effect of nuclear correlation.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Subjects: Q Science > QC Physics
Q Science > QC Physics > QC0170 Atomic physics. Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics
Q Science > QD Chemistry
Q Science > QD Chemistry > QD0450 Physical and theoretical chemistry
Q Science > QD Chemistry > QD0450 Physical and theoretical chemistry > QD0462 Quantum chemistry
Depositing User: Hazel Cox
Date Deposited: 03 Nov 2016 12:25
Last Modified: 07 Mar 2017 06:20
URI: http://sro.sussex.ac.uk/id/eprint/65251

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