Open AccessTheoretical studies of core excitation and ionization in molecular systems
Author(s) -
Lin Ping,
Lucchese Robert R.
Publication year - 2001
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049500014308
Subject(s) - ionization , photoionization , atomic physics , excitation , scattering , atomic orbital , ab initio , ion , ionization energy , electronic correlation , ab initio quantum chemistry methods , molar ionization energies of the elements , physics , chemistry , electron , molecule , nuclear physics , quantum mechanics
Photoionization cross sections have been computed using correlated initial and final target states obtained with standard ab initio techniques and using a numerical representation of the continuum scattering orbitals. Here, core ionization of small molecular systems will be focused on. A brief review of previous results obtained using these methods is given. New results are then given for the N 1 s ionization of NO and the N 1 s ionization of N 2 . In the study of NO, the spin‐coupling scheme which best describes the shape‐resonant state and the energy dependence of the branching ratios for the singlet and triplet final ion states will be considered. In the study of N 2 core ionization, the effects of the coupling of nearly degenerate core levels and the effects of correlation on the importance of interchannel coupling will be considered.