Computer Science
Scientific paper
Jan 1990
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1990phdt........38f&link_type=abstract
Thesis (PH.D.)--INDIANA UNIVERSITY, 1990.Source: Dissertation Abstracts International, Volume: 51-05, Section: B, page: 2423.
Computer Science
2
Scientific paper
Theoretical studies are reported of the appearance of prominent spectral features in the photoionization cross sections of the molecules C_2, C _2H_2, C _2H_4 and C _2H_6. The molecular photoionization process is first studied in the context of two model problems employing the one-particle many-body Green's function and the one-dimensional square well. This study provides useful insight into the nature of the final molecular ionic states and the continuum wave functions and transition moments. The effects of bond length and potential strength on photoionization resonance position (energetically) are related to well width and depth parameters. Hartree -Fock and static-exchange calculations using large (150 function) Gaussian basis sets are performed for all occupied orbitals excited into all allowable symmetry (eg. sigmatosigma, sigma to pi, pitosigma , pitopi and pitodelta) channels. The photoionization cross sections are obtained with direct Stieltjes imaging and from width functions in a Feshbach -Fano procedure. The photoionization spectra of the four molecules are examined separately and collectively, with particular attention paid to resonance (sigma to sigma) channels. The calculations are compared with experimental data when possible. Correlation of resonance positions with bond lengths are discussed in accordance with the one-dimensional square well model. Deviations from such a correlation that occur in the non-linear C _2H_4 and C_2H_6 cases are explained using minimal basis set static-exchange calculations relating resonance channel spectral features to Mulliken charge-transfer excitations to C-C and C-H antibonding (sigma^*) orbitals.
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