CHARGE FLOW CONTRIBUTIONS TO INFRARED ABSORPTION AND VIBRATIONAL CIRCULAR DICHROISM INTENSITIES OF l-d-ETHANOL
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Publisher:Ohio State University
Complete sets of charge flow parameters (CFPs) were determined for anti and gauche ethanol by an analytical derivation of ab initio Mulliken charges using several basis sets. These charges and CFPs, the latter consisting of bond charge derivatives with respect to local symmetry coordinates and describing charge redistributions along bonds accompanying molecular vibrations, were employed in the Charge Flow (CF) formalism to calculate infrared (IR) absorption and vibrational circular dichroism (VCD) intensities of anti and gauche l-d-ethanol. The simulated spectra were compared with spectra calculated by Fixed Partial Charge (FPC). Atomic Polar Tensor (APT), and Vibronic Coupling methods, as well as with the experimental spectrum. These comparisons highlighted those normal and local symmetry modes which are most affected by CF contributions. A minimal CFP set, containing only main elements of the complete CFP matrix, reproduced the IR and VCD intensities with reasonable accuracy.
Author Institution: Department of Chemistry, University of Calgary
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