ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The orthogonalized direct diagonalization (ODD) method is used to predict the valence-shell ionization spectra for the series of hydrocarbons ethane (C2H6), ethylene (C2H4), and acetylene (C2H2) within an EOM/propagator formalism. Both (a) third-order and (b) higher-order (with h5 terms in the excitation operator manifold) calculations are presented in order to illustrate the effect of the extended operator manifold on the predicted valence-shell spectra. It is shown that the major effect of the h5 manifold is concentrated in its “occupied” part. Along with a general shifting of the main lines for outer valence ionizations to lower values (together with a slight reduction in pole strength), it is found that the effect of the h5 manifold in the inner valence region is dependent on the system being studied.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270205
