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Quantum effects of nuclear motion in three-particle diatomic ions

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posted on 2023-06-09, 03:52 authored by Adam Baskerville, Andrew W King, Hazel CoxHazel Cox
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

History

Publication status

  • Published

File Version

  • Published version

Journal

Physical Review A

ISSN

1050-2947

Publisher

American Physical Society

Volume

94

Page range

042512

Department affiliated with

  • Chemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2016-11-03

First Open Access (FOA) Date

2016-11-03

First Compliant Deposit (FCD) Date

2016-11-03

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