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• 1. Avery, John
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
Natural Orbitals from Generalized Sturmian Calculations2003In: Advances in Quantum Chemistry, vol. 43, Elsevier Academic Press , 2003, p. 207-216Chapter in book (Refereed)
• 2.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Department of Physics and Materials Science, Physics II.
Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Department of Physics and Materials Science, Physics II. Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Department of Physics and Materials Science, Physics II. Department of Quantum Chemistry. Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry. Department of Physics and Materials Science, Physics II.
Confirmation of non adiabatic vibrational progression in the inner valence 4sigmaminus photoionization band of DCl and HCl2002In: Phys Rev AArticle in journal (Refereed)
• 3.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
A study of the inner-valence ionization region in HCl and DCl2004In: Journal of Physics B: At. Mol. Opt. Phys., Vol. 37, p. 1173-Article in journal (Refereed)
• 4.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Quantum Chemistry.
Quantal trajectories for adiabatic and nonadiabatic regimes of vibronic systems1999In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 75, no 4-5, p. 409-416Article in journal (Refereed)

Exact and averaged nuclear pseudorotational quantal trajectories are compared for Various adiabatic and vibronic states of the Longuet-Higgins E x epsilon Jahn-Teller model. It is argued that the usual averaging over the electronic motion could be understood as being a consequence of ergodicity. The failure of the Born-Oppenheimer factorization to obey the ergodic hypothesis was examined. A quantitative separation of the electronic and nuclear time-scales is, nevertheless, achieved for all regimes. It is shown that the short-time deviations from the global "drift" of the electronic and nuclear motions are perfectly correlated.

• 5.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
Degree of electron-nuclear entanglement in the E x e Jahn-Teller system1999In: Proceedings of the XIV International Symposium on Electron-Phonon Dynamics and Jahn-Teller Effect: Erice, Italy, 7-13 July 1998 / [ed] G. Bevilacqua, L. Martinelli, N. Terzi, Singapore: World Scientific Publishing , 1999, p. 20-Conference paper (Other academic)

Jahn-Teller systems exhibit strong coupling between the electronic and nuclear degrees of freedom. We analyse how linear and quadratic coupling affect the electron-nuclear entanglement in the $E\otimes \epsilon$ system. A measure of quantum entanglement, recently developed by Shimony [Ann. New York Acad. Sci. 755, 675 (1995)], is used. States in the adiabatic regime with quadratic coupling are analysed. The electron-nuclear entanglement in vibronic states of the linear Exe model is calculated numerically. The physical significance of electron-nuclear entanglement is discussed in terms of reduction factors and magnetic vibrational circular dichroism.

• 6.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
Correlation functions and thermal rate constants2001In: Journal of Physical Chemistry A, Vol. 105, no 12, p. 2599-2603Article in journal (Refereed)
• 7.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
The molecular Aharonov-Bohm effect for bound states beyond the adiabatic approximation1994In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 186, no 1, p. 17-26Article in journal (Refereed)

The linear Exe Jahn-Teller model with an “extrinsic” Aharonov-Bohm solenoid of strength α, previously studied by Mead at the adiabatic level, is generalized to the vicbronic case. Energies and eigenfunctions of the full vibronic Hamiltonian are calculated using eigenfunctions of a two-dimensional harmonic oscillator with the solenoid at the origin. Oscillating spin denstities and concomitant Ham's reduction factors are evaluated. The neglect of the diagonal vector potentials is equivalent to α= 1/2 and, in this case, the reduction factors vanish for vibronic angular momentum j = 1/2. The symmetries of the model are studied by partitioning technique. In the adiabatic regime, vibronic spectra with α=0 and 1/2 are compared to adiabatic calculations showing that the neglect of the diagonal vector potentials influences the spectra more than the adiabatic approximation. Finally, with α=1/2, degeneracies in the spectra show up at some vibronic coupling strengths, indicating a hidden dynamical symmetry.

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