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Shape resonances in the photoionization of cyanogen

Lynch, D. L. and Dixit, S. N. and McKoy, V. (1986) Shape resonances in the photoionization of cyanogen. Journal of Chemical Physics, 84 (10). pp. 5504-5512. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:LYNjcp86

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Abstract

We have studied the photoionization cross sections and photoelectron asymmetry parameters for ionization of the 1pig(X 2Pig), 5sigmag(A 2Sigma<sup> + </sup><sub>g</sub>), and 4sigmau(B 2Sigma<sup> + </sup><sub>u</sub>) levels of cyanogen using frozen-core Hartree–Fock photoelectron continuum orbitals. The main purpose of these studies has been to extend our understanding of the dynamics of shape resonances from earlier studies of diatomic and smaller polyatomic molecules to a larger polyatomic system. The results do, in fact, reveal a rich shape resonant structure in the electronic continuum of this polyatomic system. There is a low-energy sigmau resonance which, as expected, is the C–C analog of the l=3 shape resonance seen in N2(3sigma<sup> - 1</sup><sub>g</sub>) and several other diatomics. In contrast to this diatomic-like behavior, the presence of the two CN groups in C2N2 results in a second sigmau and a sigmag resonance corresponding to linear combinations of a l=3 shape resonance localized on the CN sites. Moreover, our results also show a pronounced shape resonant behavior in the piu continuum, which, to our knowledge, has not been seen in smaller molecules.


Item Type:Article
Additional Information:Copyright © 1986 American Institute of Physics. (Received 18 September 1985; accepted 27 January 1986) 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. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7218.
Subject Keywords:CYANOGEN; PHOTOIONIZATION; RESONANCE; CROSS SECTIONS; ELECTRONIC STRUCTURE; FREE–FREE TRANSITIONS; SYNCHROTRON RADIATION; PHOTOELECTRON SPECTROSCOPY
Record Number:CaltechAUTHORS:LYNjcp86
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:LYNjcp86
Alternative URL:http://dx.doi.org/10.1063/1.449907
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8736
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Sep 2007
Last Modified:26 Dec 2012 09:41

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