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Theoretical studies of fine structure in the ground state of O2

✍ Scribed by R.H. Pritchard; M.L. Sink; J.D. Allen; C.W. Kern

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 281 KB
Volume: 17
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)87042-8

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✦ Synopsis

The spin-spin and spin-orbit contributions to the fine-structure constant of 02 in its X3cg state are determined by ab initio met!lods. For the spin-spin interaction ;iss, an extensive configuration interaction (Cl) calculation is cdrried out with a Slater basis set of double-zeta quality. The correlaticn terms wh!ch affect hs, most arc identified, and it is found that although each of these terms can change Xss drastically, their net eifeci tends to be self-cance!hng. The 2.5+1 c s in-orbit contribution hso is evaluated by assuming that the lowest members of the excited states ~?+t $, and fig for S = 0, I, 2 correctly describe the pcrturbntion.

Using ground-state5CF orbitals to construct single-configuration wavefunctions for these states, we find that the tzg state is the dominant contributor. Approximately 80%

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