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Abinttio calculation of the ionization potentials and hyperfine splitting constants of the radical anions FClXXX and Cl2XXX

✍ Scribed by Minh Tho Nguyen; Tae-Kyu Ha

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 419 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80277-4

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✦ Synopsis

Employing a CI wavefunction with a DZ + (2d) basis set, the isotropic hyperflne splitting constants for the F and Cl nuclei in the gas-phase radical anions FCl-and Cl, were evaluated. The ionization potentials are calculated as 2.1 O-2.27 eV for FCl-and 2.22-2.28 eV for Cl;, the latter comparing well with the experimental value of 2.32-2.38 eV.

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