Electron propagator theory calculations of molecular photoionization cross sections: The first-row hydrides
Por:
Seabra G.M., Kaplan I.G., Zakrzewski V.G., Ortiz J.V.
Publicada:
1 ene 2004
Resumen:
A program to perform ab initio calculations of photoionization cross sections within the electric dipole approximation using electron propagator theory (EPT) was studied. Using different EPT approximations and the plane wave applications to a test set molecules composed of the first row hydrides such as CH 4, NH 3, H 2O, and HF were presented. It was observed that a semiquantitative agreement was possible with the used of orthogonalized plane wave. It was suggested that the appropriate choices of the photoelectron representation, the EPT approximation, and the basis set could be a useful tool for the interpretation of photoelectron spectra.
Filiaciones:
Seabra G.M.:
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506-3701, United States
Kaplan I.G.:
Inst. de Invest. en Materiales, Univ. Nac. Auton. de México, Apartado Postal 70-360, México, D.F., 04520, Mexico
Zakrzewski V.G.:
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506-3701, United States
Ortiz J.V.:
Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506-3701, United States
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