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Degree of electron-...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Measure of quantum entanglement
- vibronic coupling
- Jahn-Teller systems
- Quantum chemistry
- Kvantkemi
- Fysik med inriktning mot kvantkemi
- Physics with specialization in Quantum Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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