Theoretical study of asymmetric molecular-frame photoelectron angular distributions for C 1s photoejection from CO{sub 2}
- Chemical Sciences, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
- Department of Applied Science, University of California, Davis, California 95616 (United States)
We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO{sub 2} and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO{sup +} and O{sup +} ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO{sub 2}{sup 2+} dication that is likely populated following Auger decay and which leads to O{sup +}+CO{sup +} fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also demonstrate that destructive interference between different partial waves accounts for sudden changes with photon energy in the observed angular distributions.
- OSTI ID:
- 21304700
- Journal Information:
- Physical Review. A, Vol. 79, Issue 5; Other Information: DOI: 10.1103/PhysRevA.79.053401; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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