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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 A. Strömberg; L.G.M. Pettersson; U. Wahlgren

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
43 KB
Volume
120
Category
Article
ISSN
0009-2614

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The optical spectrum in the near W region has been calculated for MO&-using the CAS SCF method with an effective core potential description of the inner shells of Mo and Cl. The results indicate that the frrst transition, at =19000 cm-', is probably formally associated with a transition between the