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conferenceseries.com
Volume 4, Issue 3(Suppl) J Laser Opt Photonics, an open access journal
ISSN: 2469-410X Quantum Physics 2017
September 25-26, 2017
September 25-26, 2017 Berlin, Germany
2nd International Conference on
Quantum Physics and
Quantum Technology
Correlated motion in atomic and three-particle molecular systems
Hazel Cox
University of Sussex, UK
High accuracy, non-relativistic, calculations are used to study the electronic and nuclear motion in the ground state of three-
particle atomic and molecular systems using a series solution method with a triple orthogonal Laguerre-based wavefunction.
This method is adapted to calculate, in a single variational calculation, the critical mass of a third particle required for stable binding
to a two-particle system and the critical nuclear charge for binding of two-electrons and, in part, to calculate high-precision Hartree-
Fock energies and expectation values. Accurate determination of fully correlated electron densities is important for those involved in
developing correlation functionals for density functional theory (DFT). The correlated motion of electrons, including at low nuclear
charge Z, is quantified using radial and angular densities and the Lowdin definition of electron correlation. Results confirm the
presence of a secondary Coulomb hole for helium, and results for the anionic systems H- and the critical nuclear charge system,
indicate that only a primary Coulomb hole exists. In mainstream quantum chemistry, it is usual to treat molecules within the Born-
Oppenheimer approximation, a molecular structure is assumed and the equilibrium structure corresponds to a local minimum
structure on a potential energy surface. In the present work, no such assumptions are made and atoms and molecules are treated on
an equal footing as few-particle quantum systems. Results will be presented demonstrating that the nuclear motion in diatomic ions is
strongly correlated; by evaluating the particle density at the centre of mass, it is shown that the spatial distribution/localization of the
like-charged particles depends on the relative masses of the nuclei rather than just their absolute mass and that molecular structure
arises naturally from the analysis of the all-particle wavefunction.
Biography
Hazel Cox is a Senior Lecturer in Chemistry at the University of Sussex. Her first degree is in Mathematics and for her PhD she used Computer Algebra to solve
the Schrodinger equation for three particle systems. Her research interests involve using quantum chemistry to determine the underlying chemical and physical
properties responsible for the structure, reactivity and spectroscopy of metal-ligand complexes and to probe the boundaries of current methodologies by exploring
the fundamental interactions in few particle Coulomb systems.
Hazel Cox, J Laser Opt Photonics 2017, 4:3(Suppl)
DOI: 10.4172/2469-410X-C1-014
Figure: Centre of mass particle density plot for µDT+