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Theoretical calculation of absorption intensities of C2H and C2D

Tarroni, R. and Carter, S. (2004) Theoretical calculation of absorption intensities of C2H and C2D. Molecular Physics, 102 (21-22). pp. 2167-2179. ISSN 0026-8976

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To link to this item DOI: 10.1080/00268970410001713254

Abstract/Summary

The theory of dipole-allowed absorption intensities in triatomic molecules is presented for systems with three close-lying electronic states of doublet multiplicity. Its derivation is within the framework of a recently developed variational method [CARTER, S., HANDY, N. C., PUZZARINI, C., TARRONI, R., and PALMIERI, P., 2000, Molec. Phys., 98,1967]. The method has been applied to the calculation of the infrared absorption spectrum of the C2H radical and its deuterated isotopomer for energies up to 10000 cm(-1) above the ground state, using highly accurate ab initio diabatic potential energy and dipole moment surfaces. The calculated spectra agree very well with those recorded experimentally in a neon matrix [FORNEY, D., JACOX, M. E., and THOMPSON, W. E., 1995, J. molee. Spectrosc., 170, 178] and assignments in the high energy region of the IR spectra are proposed for the first time.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11656
Uncontrolled Keywords:TRIATOMIC-MOLECULES, AB-INITIO, TRANSITION-PROBABILITIES, ELECTRONIC-TRANSITION, SPECTRUM, SPECTROSCOPY, STATES, CH2+, MOMENTS
Additional Information:European Network THEONET II Meeting Bologna, ITALY Nov 2003

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