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On the vibrational spectrum of C9, C11 and C13

✍ Scribed by Jan M.L. Martin; Peter R. Taylor

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
474 KB
Volume
240
Category
Article
ISSN
0009-2614

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✦ Synopsis

The harmonic frequencies and infrared intensities of Cg, Cl1 and Cl3 have been calculated using SCF and complete active space SCF (CASSCF) methods. The ordering of the harmonic frequencies in CS is predicted wrongly unless at least the v HOMO and LUMO are included in the active space. Infrared intensities depend crucially on the size of the active space. For linear odd-numbered clusters Cl3 and larger, the computed SCF spectrum is qualitatively wrong. The recent observation of a band near 1809 cm-' in the gas phase is explained using our CASSCF results on C13.

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