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MRD Cl calculation of the first and second ionization potential of OH

✍ Scribed by J.S. Wright; V. Barclay; E. Kruus

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
409 KB
Volume
122
Category
Article
ISSN
0009-2614

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✦ Synopsis

Recc~xcd 9 Scprember 1985 Mulurefercnce Cl calculauons are reported for OH('fl). OH* (jE_ ) and OH'+ ("S-) usmg sereral basis sets lonwzmon pownrlals drrlved from the polenu,~l curves are compared to pre~mus calcular~ons .md to cxperrmenml xalues We shorn that the errors obmlned from the calculahons can be traced LO the dlfflculry m obtalnmg an nccuraw wealmen of the lomzallon energy of the oxygen atom No exprrlmenial arllfacr needs to be Invoked LO explnm the discrepancy with the expenmemal resulls ' Member of the Ollawa-Carleton Chemlsq Inslllute

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✍ Minh Tho Nguyen; Tae-Kyu Ha πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 419 KB

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 wel