Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: an analytical versus a molecular dynamical approach

The Journal of Chemical Physics
Filippo MoriniMasahiko Takahashi

Abstract

The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A1 symmetry on the 9a1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing.

References

Jul 18, 2001·Journal of the American Chemical Society·M S DeleuzeR C Shang
Oct 6, 2007·The Journal of Physical Chemistry. a·Stefan KnippenbergMichael S Deleuze
Nov 13, 2007·The Journal of Chemical Physics·S KnippenbergM S Deleuze
Apr 17, 2008·Physical Chemistry Chemical Physics : PCCP·Yan R HuangMichael S Deleuze
May 2, 2008·The Journal of Physical Chemistry. a·Fang WuKezun Xu
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Dec 20, 2008·The Journal of Physical Chemistry. a·Mi YanXiangjun Chen
Feb 12, 2009·The Journal of Chemical Physics·Zhongjun LiKezun Xu
Aug 16, 2011·Topics in Current Chemistry·Barbara KirchnerJürg Hutter
Jan 14, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S Knippenberg, B Hajgató
Apr 3, 2012·The Journal of Chemical Physics·Y R MiaoC G Ning
Sep 25, 2012·The Journal of Chemical Physics·Noboru WatanabeMasahiko Takahashi
Feb 8, 2013·The Journal of Physical Chemistry. a·S H Reza ShojaeiMichael S Deleuze
Aug 2, 2013·The Journal of Physical Chemistry. a·S H Reza ShojaeiPatrick Bultinck

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Citations

Oct 10, 2015·The Journal of Chemical Physics·Filippo MoriniMasahiko Takahashi
Aug 6, 2016·The Journal of Physical Chemistry. a·Yaguo TangXiangjun Chen
May 24, 2019·The Journal of Chemical Physics·Noboru WatanabeMasahiko Takahashi
Dec 2, 2020·The Journal of Physical Chemistry. a·Noboru WatanabeMasahiko Takahashi

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