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Electron-Impact Total Ionization Cross-Sections of the Chlorofluoromethanes

Published

Author(s)

Karl K. Irikura, M A. Ali, Yong Sik Kim

Abstract

Electron-impact total ionization cross sections for CCl3F (Freon 11), CCl2F2 (Freon 12), CClF3 (Freon 13), CHCl2F (Freon 21), CHClF2 (Freon 22), and CH2ClF (Freon 31) are calculated using the Binary-Encounter-Bethe (BEB) theoretical model. The BEB model requires only binding energies and kinetic energies of molecular orbitals, as computed using standard molecular orbital program packages. Experimental cross sections, where available, agree with the BEB results. All-electron ab initio calculations yield slightly larger BEB cross-sections than than do pseudopotential calculations.
Citation
International Journal of Mass Spectrometry
Volume
222
Issue
No. 1-3

Keywords

ab initio, chlorofluorocarbon, cross section, Freon, ionization, quantum chemistry

Citation

Irikura, K. , Ali, M. and , Y. (2003), Electron-Impact Total Ionization Cross-Sections of the Chlorofluoromethanes, International Journal of Mass Spectrometry (Accessed June 18, 2024)

Issues

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Created January 1, 2003, Updated February 17, 2017