INTERPRETATION OF NEAR-INFRARED CIRCULAR DICHROISM SPECTRA THROUGH THE FOURIER CROSS SPECTRA OF CLASSICAL TRAJECTORIES

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Title: INTERPRETATION OF NEAR-INFRARED CIRCULAR DICHROISM SPECTRA THROUGH THE FOURIER CROSS SPECTRA OF CLASSICAL TRAJECTORIES
Creators: Abbate, S.; Longhi, G.; Kwon, Kyonghai; Moscowitz, Albert
Issue Date: 1995
Publisher: Ohio State University
Abstract: Following the general scheme employed by $Gordon^{(1)}$, we have shown that the Circular Dichroism spectrum is proportional to the imaginary part of the Fourier transform of the cross-correlation function of the electric dipole moment and of the magnetic dipole moment. Such a result, which can be useful in the study of band-shapes, can also be employed to obtain a spectrum from a classical trajectory calculation, as done by $Noid et al^{(2)}$ in the case of absorption. In order to interprete the CD near infrared spectra of some cyclic molecules containing a non-rigid HCCH chiral $fragment^{(3)}$, we have run classical trajectories calculations for two coupled CH-stretchings. In the multiperiodic regime, the general formula that was derived here reduces to the Fourier cross-spectrum of the two electric dipole moments of the two dissimetrically disposed CH bonds. Applying "primitive" quantization conditions, we have calculated CD-spectra from $\Delta \nu=1$ to $\Delta \nu=5$ inclusive. The comparison with the corresponding power spectra shows that the features predicted for absorption and CD are not the same, namely only local modes are observed in absorption at high $\Delta \nu$, while only normal modes are observed by CD.
Description: $^(1)$ R. Gordon, Advances in Magnetic Resonance, 3(1968)1 $^(2)$ D. W. Noid, M.L. Koszykowski, R.A. Marcus, J. Chem. Phys., 67(1977)404 $^(3)$ S. Abbate, G. Longhi, L. Ricard, C. Bertucci, C. Rosini, P. Salvadori, A. Moscowitz, J.A.C.S., 111(1989)838
Author Institution: Università di Brescia, via Valsabbina 19, 25123 Brescia, Italy; University of Minnesota, Minneapolis, 55455 MN
URI: http://hdl.handle.net/1811/29843
Other Identifiers: 1995-TI-10
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