Interchannel coupling and ground state correlation effects in the photoionization of CO

Journal Article · Fri Oct 01 04:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466010· OSTI ID:6214848

Rescigno, T N; Lengsfield, III, B H ^[1]; Orel, A E ^[2]

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1. Physics Department, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)
2. Department of Applied Science, University of California, Davis, Livermore, California 94550 (United States)

We describe a general procedure for applying the complex Kohn variational method to the calculation of molecular photoionization cross sections and asymmetry parameters. In this initial application of the method, we examine the effects of interchannel coupling and ground state correlation on the [ital X] [sup 2][Sigma][sup +](5[sigma][sup [minus]1]), [ital A] [sup 2][Pi](1[pi][sup [minus]1]), and [ital B] [sup 2][Sigma][sup +](4[sigma][sup [minus]1]) partial photoionization cross sections and asymmetry parameters for the CO molecule. We find that the dominant effect of interchannel coupling is to remove a spurious [pi][r arrow][pi]* resonance feature from the continuum that appears at the frozen-core Hartree--Fock level. We also find that it appears to be important to combine the effects of final channel coupling with a correlated initial target state to achieve quantitatively correct cross sections.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6214848
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 99:7; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664200* -- Spectra of Atoms & Molecules & their Interactions with Photons-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CORRELATIONS
COUPLING
CROSS SECTIONS
ELECTROMAGNETIC RADIATION
ELECTRON CORRELATION
ENERGY LEVELS
FAR ULTRAVIOLET RADIATION
GROUND STATES
IONIZATION
OXIDES
OXYGEN COMPOUNDS
PHOTOIONIZATION
RADIATIONS
ULTRAVIOLET RADIATION
VALENCE
VARIATIONAL METHODS