HIGH RESOLUTION INFRARED SPECTRA OF ISOTOPIC BENZENES, $^{13}C_{6}H_{6}$ AND $^{12}C_{5}D_{5}$
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Date
1989
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Publisher
Ohio State University
Abstract
Three perpendicular bands of $^{13}C_{6}H_{6}$ and two bands of $^{12}C_{5}D_{5}$ have been measured with high resolution Fourier transform instruments to provide reliable data necessary for calculations of the force field for the benzene molecule. Analysis of the $^{13}C_{6}H_{6}$, bands $\nu_{14}, \nu_{13}$ and $\nu_{12}$ near 1018 , 1454 and 3065 $cm^{-1}$ respectively, and of the $^{12}C_{6}D_{6}$ bands 14 and and $\nu_{13}$ near 814 and $1335 cm^{-1}$, yielded accurate values for the band origins , Coriolis coupling parameters , for the vibrational dependences of the rotational constants B and C, as well as for the ground state constants $B_{q}, D_{0}^{J}$, and $D^{0}_{JK}$ of these molecules. It is found that the observed isotopic shifts in the values of the Coriolis constants $\xi_{t}$ on substitutions $^{12}C_{5} \to ^{13}C_{6}$ and $H_{6}\to D_{6}$ cannot be accurately accounted for by a general harmonic force field for the $E_{14}$ normal modes of benzene, probably due to anharmonic effects.
Description
Author Institution: Department of Physics, Pennsylvania State University; Herzberg Institute of Astrophysics, National Research Council of Canada; Wright and Riemann Chemistry Laboratories, Rutgers University; Laboratoire de Physique Mol\'{e}culaire et Atmosph\'{e}rique CNRS 060136, Universit\'{e} Pierre et Marie Curie; Laboratoire de Physique Mol\'{e}culaire et Atmospherique CNRS 060136, Universit\'{e} Pierre et Marie Curie