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CAS SCF calculations using effective core potentials on the optical spectrum of Mo2Cl84−

✍ Scribed by Kirsten Broch Mathisen; Ulf Wahlgren; Lars G.M. Pettersson

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
623 KB
Volume
104
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 split &orbital components, and not as earlier suggested with the 6--6* transition The transition between the split &orbital components is dipole forbidden, but it is argued that it becomes allowed either through nironic couplimg to a torsional vibrational mode or through interaction with the crystal field, or both. All transitions are shown to deviate substantially from one-electron transitions because of strong configuration interaction in the valence space.

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