Chemical Physics Letters, Vol.383, No.5-6, 496-501, 2004
The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C-C*-CO bending mode
The C-C*-CO bending mode in camphor (C* denotes a chiral carbon) as originally investigated for parity violation effects by Arimondo et al. [Opt. Commun. 23 (1977) 369] lies in the CO2 laser frequency range with the most intense transition at 1045 cm(-1). The vibrational spectrum of camphor is, therefore, reinvestigated by ab initio and density functional calculations and compared with experimental results. This provides the basis for a local mode analysis which reveals that the C-C*-CO bending mode has only minute parity violation contributions (<10(-5) Hz) to vibrational transitions far below the current detection limit of high resolution spectroscopy. (C) 2003 Elsevier B.V. All rights reserved.