Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Burcl, 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 doi: 10.1039/b310851a

Abstract/Summary

Infrared 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.