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Multiplet‐specific shape resonant features in photoionization of NO

Smith, Maile E. and McKoy, Vincent and Lucchese, Robert R. (1985) Multiplet‐specific shape resonant features in photoionization of NO. Journal of Chemical Physics, 82 (9). pp. 4147-4154. ISSN 0021-9606. doi:10.1063/1.448857.

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We report photoionization cross sections and asymmetry parameters for the 5σ and 4σ levels of NO obtained using numerical photoelectron continuum functions. For the 5σ orbital multiplet‐specific potentials lead to shape‐resonant cross sections which show significant nonstatistical multiplet behavior. This behavior, which reflects the sensitivity of shape resonances to the exchange component of the molecular ion potential, is most prominently characterized by resonance peaks at substantially different photoelectron kinetic energies in the two multiplet channels. Comparison of the calculated cross sections with available experimental data for NO shows somewhat poorer agreement than has been seen in the photoionization of closed‐shell systems such as N_2 and CO. This difference reflects the more complex nature of photoionization processes in open‐shell molecules.

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Additional Information:© 1985 American Institute of Physics. Received 1 October 1984; accepted 15 October 1984. One of us (MES) acknowledges support of a National Science Foundation predoctoral fellowship and also thanks Dr. Marvin Goodgame for several helpful conversations. This material is based upon research supported by the National Science Foundation under Grant No. CHE-8218166. The authors acknowledge computing support from the National Center for Atmospheric Research (NCAR) which is sponsored by the National Science Foundation. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille & Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE-7820235), and the Sloan Fund of the California Institute of Technology.
Funding AgencyGrant Number
NSF Predoctoral FellowshipUNSPECIFIED
National Center for Atmospheric Research (NCAR)UNSPECIFIED
Camille and Henry Dreyfus FoundationUNSPECIFIED
Caltech Sloan FundUNSPECIFIED
Subject Keywords:nitric oxide; photoionization; cross sections; photoelectron spectroscopy
Issue or Number:9
Classification Code:PACS: 33.80.Eh; 33.60.+q
Record Number:CaltechAUTHORS:20120628-154808793
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Official Citation:Multiplet-specific shape resonant features in photoionization of NO Maile E. Smith, V. McKoy, and Robert R. Lucchese, J. Chem. Phys. 82, 4147 (1985), DOI:10.1063/1.448857
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32179
Deposited By: Jason Perez
Deposited On:02 Jul 2012 16:36
Last Modified:09 Nov 2021 21:25

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