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A new type of binuclear superalkali B2Li11 and its corresponding cation B2Li11+" align="middle"/> were theoretically predicted based on the density functional theory calculations. B2Li11 was found to ...
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Site-specific behavior in de-excitation spectra of F3SiCH2CH2Si(CH3)3 in the Si 1s excitation region
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Low-lying electronic states of CH3NO2 via photoelectron imaging of the nitromethane anion

J. Chem. Phys. 131, 164308 (2009); doi:10.1063/1.3256233

Published 30 October 2009

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Daniel J. Goebbert, Kostyantyn Pichugin, and Andrei Sanov
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721-0041, USA
Negative-ion photoelectron imaging at 532, 392, 355, and 266 nm is used to assign several low-lying electronic states of neutral nitromethane CH3NO2 at the geometry corresponding to the anion equilibrium. The observed neutral states include (in the order of increasing binding energy) the X 1A[prime] ground state, two triplet excited states, a 3A[double-prime] and b 3A[double-prime], and the first excited singlet state, A 1A[double-prime]. The state assignments are aided by the analysis of the photoelectron angular distributions resulting from electron detachment from the a[prime] and a[double-prime] symmetry molecular orbitals and the results of theoretical calculations. The singlet-triplet (X 1A[prime]−a 3A[double-prime]) splitting in nitromethane is determined as 2.90+0.02/−0.07  eV, while the vibrational structure of the band corresponding to the formation of the a 3A[double-prime] state of CH3NO2 is attributed to the ONO bending and NO2 wagging motions excited in the photodetachment of the anion. ©2009 American Institute of Physics
History: Received 6 August 2009; accepted 7 October 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164308/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.60.+q
    Photoelectron spectra of molecules
  • 31.15.E-
    Density-functional theory (atoms and molecules)
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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