Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximationBurcl, R., Carter, S. and Handy, N.C. (2004) Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation. Physical Chemistry Chemical Physics, 6 (2). pp. 340-343. ISSN 1463-9076 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1039/b310851a Abstract/SummaryInfrared intensities of the fundamental, overtone and combination transitions in furan, pyrrole and thiophene have been calculated using the variational normal coordinate code MULTIMODE. We use pure vibrational wavefunctions, and quartic force fields and cubic dipole moment vector surfaces, generated by density functional theory. The results are compared graphically with second-order perturbation calculations and with relative intensities from experiment for furan and pyrrole.
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