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Degree of electron-nuclear entanglement in molecular states
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
2000 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 77, no 2, 526-533 p.Article in journal (Refereed) Published
Abstract [en]

The degree of electron-nuclear entanglement in molecular states is analyzed. This entanglement has, generally, two sources: delocalization of the electronic and nuclear wave functions and vibronic coupling. For a diatomic molecular ground-state with a single potential energy minimum, it is demonstrated that the entanglement is a function of the product of the vibrational energy and the Born-Huang potential energy correction evaluated at the minimum. In the case of a double-well potential energy; surface, the deviation from maximal entanglement is determined by the overlap of the electronic and nuclear wave functions evaluated at and around the two minima. The adiabatic states of the E x epsilon Jahn-Teller model are shown to be maximally entangled and a relation between the degree of entanglement and Ham's reduction factor for this model is derived. Numerical calculations in the E x epsilon model demonstrate a nontrivial relation between entanglement and vibronic coupling.

Place, publisher, year, edition, pages
2000. Vol. 77, no 2, 526-533 p.
Keyword [en]
Measure of quantum entanglement, vibronic coupling, Jahn-Teller systems
National Category
Physical Sciences
Research subject
Physics with specialization in Quantum Chemistry
URN: urn:nbn:se:uu:diva-36874DOI: 10.1002/(SICI)1097-461X(2000)77:2<526::AID-QUA4>3.0.CO;2-NISI: 000085431800004OAI: oai:DiVA.org:uu-36874DiVA: diva2:64773
Available from: 2007-02-06 Created: 2007-02-06 Last updated: 2011-10-05

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