The photoionization of CO is studied with ab initio and density functional theory (DFT) methods. The interactive channel and separate channel random phase approximation with polynomial Gaussian type orbitals is employed for ab initio calculations. The DFT method employed consists in the time-dependent version of the theory (TD-DFT) employing a basis set of B-spline functions. The performances of the two theoretical methods are compared to each other and with experimental data. The two methods are both competitive for an accurate description of the phenomenon. (C) 2001 Elsevier Science B.V. All rights reserved.

Response Function study of CO photoionization: Ab-Initio SCF and Density Functional results

CACELLI, IVO;MOCCIA, ROBERTO;
2001-01-01

Abstract

The photoionization of CO is studied with ab initio and density functional theory (DFT) methods. The interactive channel and separate channel random phase approximation with polynomial Gaussian type orbitals is employed for ab initio calculations. The DFT method employed consists in the time-dependent version of the theory (TD-DFT) employing a basis set of B-spline functions. The performances of the two theoretical methods are compared to each other and with experimental data. The two methods are both competitive for an accurate description of the phenomenon. (C) 2001 Elsevier Science B.V. All rights reserved.
2001
Stener, M; Decleva, P; Cacelli, Ivo; Moccia, Roberto; Montuoro, R.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/179209
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