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CAS SCF ECP calculations on the optical spectrum of Mo2(O2CH)4 and on the barrier to internal rotation in Mo2Cl84−

✍ Scribed by Ann Strömberg; Lars G.M. Pettersson; Ulf Wahlgren

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 467 KB
Volume: 118
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85397-5

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✦ Synopsis

The optica! spectrum in rhe near UV region has been calculared 1or Mw_(O~CH)~ using the CAS SCF method and e1rative core potential techmqucs. As&men& for the observed transitIons between 2M00 and 45000 cm-' are suggested. The barrier 10 mkmal relation has been calculated for MqCl~-and it is concluded Lhat If Lherc is a bamer at all 1~ is xery low. a resulr which suppo~% a previous assignmem of the 19000 cm-' peak to a [orbidden 6' IO 6" transition, which times allowed followmg a twist or tie c4mpleb The theoretical spectra for Mq(O&H), and M&_Cl:-are ampared and discussed It is suggested ihat there should exist a weak structure in tie electronic spectrum of Mo,(OJH)~ in the vicinity of loo00 cm-'.

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