Natural ionization orbitals for interpreting electron detachment processes.

Thompson, Lee M; Harb, Hassan; Hratchian, Hrant P

Thompson, Lee M; Harb, Hassan; Hratchian, Hrant P.

Afiliación

Thompson LM; Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.
Harb H; Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.
Hratchian HP; Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.

J Chem Phys ; 144(20): 204117, 2016 May 28.

Article en En | MEDLINE | ID: mdl-27250289

RESUMEN

A compact orbital representation of ionization processes is described utilizing the difference of calculated one-particle density matrices. Natural orbital analysis involving this difference density matrix simplifies interpretation of electronic detachment processes and allows differentiation between one-electron transitions and shake-up/shake-off transitions, in which one-electron processes are accompanied by excitation of a second electron into the virtual orbital space.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2016 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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