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Anharmonic vibrational levels of the two cyclic isomers of SiC3

Linguerri, R., Rosmus, P. and Carter, S. (2006) Anharmonic vibrational levels of the two cyclic isomers of SiC3. Journal of Chemical Physics, 125 (3). 034305. ISSN 0021-9606

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To link to this item DOI: 10.1063/1.2209693

Abstract/Summary

Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC3 isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC3-(I)-> c-SiC3(I) and c-SiC3-(II)-> c-SiC3(II) are reported. (c) 2006 American Institute of Physics.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11431
Uncontrolled Keywords:SELF-CONSISTENT-FIELD, MULTIREFERENCE PERTURBATION-THEORY, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, RHOMBOIDAL SIC3, ENERGIES, MODEL, BORON, NEON, CI

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