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Title: Electron Momentum Spectroscopy of Dimethyl Ether Taking Account of Nuclear Dynamics in the Electronic Ground State
Authors: Morini, Filippo
Watanabe, N.
Kojima, M.
Deleuze, Michael S.
Takahashi, M.
Issue Date: 2015
Abstract: The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and BornOppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b1, 6a1, 4b2, and 1a2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A1, B1, and B2 symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.
Notes: Author to whom correspondence should be addressed: Electronic mail: michael.deleuze@uhasselt.be
URI: http://hdl.handle.net/1942/19704
DOI: 10.1063/1.4931918
ISI #: 000362669400032
ISSN: 0021-9606
Category: A1
Type: Journal Contribution
Validation: ecoom, 2016
Appears in Collections: Research publications

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