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Ab initio calculation of the electrical properties of the X2Πg ground state of O2+

✍ Scribed by M. Fehér; P.A. Martin

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 279 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00932-3

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✦ Synopsis

The potential energy, quadrupole moments and di[~ole polarisabilities have been calculated at the full valence space CASSCF level using a [8s6p3d] basis for the ground X'l-lg state of O~-as a function of internuclear distance. Vibrationally averaged values are also calculated for the quadrupole moments and spherical and anisotropic polarisabilities for v = 0-3. The results are compared with calculations and experimental values for N~-, NO + and CO +.

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