VALENCE CORRELATION EFFECTS IN THE CORE IONIZATION OF MOLECULESReport as inadecuate




VALENCE CORRELATION EFFECTS IN THE CORE IONIZATION OF MOLECULES - Download this document for free, or read online. Document in PDF available to download.



Abstract : Correlation effects associated with excitations within the valence shell, and the coupling with single excitations in the virtual space, are examined by CI calculations with virtual orbitals defined by a projection or the IVO scheme. A reasonable description is obtained by a minimal model combining double excitations in the valence with single excitations in the virtual space.





Author: A. Lisini P. Decleva

Source: https://hal.archives-ouvertes.fr/



DOWNLOAD PDF




Related documents