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Thompson LM, Harb H, Hratchian HP. Natural ionization orbitals for interpreting electron detachment processes. J Chem Phys. 2016;144(20):204117doi: 10.1063/1.4951738.
Thompson, L. M., Harb, H., & Hratchian, H. P. (2016). Natural ionization orbitals for interpreting electron detachment processes. The Journal of chemical physics, 144(20), 204117. https://doi.org/10.1063/1.4951738
Thompson, Lee M, et al. "Natural ionization orbitals for interpreting electron detachment processes." The Journal of chemical physics vol. 144,20 (2016): 204117. doi: https://doi.org/10.1063/1.4951738
Thompson LM, Harb H, Hratchian HP. Natural ionization orbitals for interpreting electron detachment processes. J Chem Phys. 2016 May 28;144(20):204117. doi: 10.1063/1.4951738. PMID: 27250289.
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J Chem Phys. 2016 May 28;144(20):204117. doi: 10.1063/1.4951738.

Natural ionization orbitals for interpreting electron detachment processes.

The Journal of chemical physics

Lee M Thompson, Hassan Harb, Hrant P Hratchian

Affiliations

  1. Chemistry and Chemical Biology, University of California, Merced, California 95343, USA.

PMID: 27250289 DOI: 10.1063/1.4951738

Abstract

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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