TY - JOUR
T1 - Low-lying electronic states of CH3NO2 via photoelectron imaging of the nitromethane anion
AU - Goebbert, Daniel J.
AU - Pichugin, Kostyantyn
AU - Sanov, Andrei
N1 - Funding Information:
We would like to thank Professor J. M. Weber (University of Colorado, Boulder) for his comments on a draft of this paper. This work is supported by the National Science Foundation (Grant No. CHE-0713880).
PY - 2009
Y1 - 2009
N2 - Negative-ion photoelectron imaging at 532, 392, 355, and 266 nm is used to assign several low-lying electronic states of neutral nitromethane CH 3NO2 at the geometry corresponding to the anion equilibrium. The observed neutral states include (in the order of increasing binding energy) the X A1 ′ ground state, two triplet excited states, a 3A″ and b 3A″, and the first excited singlet state, A 1A″. The state assignments are aided by the analysis of the photoelectron angular distributions resulting from electron detachment from the a′ and a″ symmetry molecular orbitals and the results of theoretical calculations. The singlet-triplet (X 1A′ -a 3A″) 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″ state of CH3NO2 is attributed to the ONO bending and NO2 wagging motions excited in the photodetachment of the anion.
AB - Negative-ion photoelectron imaging at 532, 392, 355, and 266 nm is used to assign several low-lying electronic states of neutral nitromethane CH 3NO2 at the geometry corresponding to the anion equilibrium. The observed neutral states include (in the order of increasing binding energy) the X A1 ′ ground state, two triplet excited states, a 3A″ and b 3A″, and the first excited singlet state, A 1A″. The state assignments are aided by the analysis of the photoelectron angular distributions resulting from electron detachment from the a′ and a″ symmetry molecular orbitals and the results of theoretical calculations. The singlet-triplet (X 1A′ -a 3A″) 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″ state of CH3NO2 is attributed to the ONO bending and NO2 wagging motions excited in the photodetachment of the anion.
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U2 - 10.1063/1.3256233
DO - 10.1063/1.3256233
M3 - Article
C2 - 19894948
AN - SCOPUS:72049094825
VL - 131
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 16
M1 - 164308
ER -