FIXED PARTIAL CHARGE CALCULATIONS OF VIBRATIONAL CIRCULAR DICHROISM IN ALANINE AND DEUTERATED ISOTOPOMERS
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Abstract
Vibrational circular dichroism (VCD) and infrared intensities have been calculated for alanine and various deuterated isotopomers using the harmonic fixed partial charge (FPC) model and a Urey-Bradley force field refined to reproduce Raman frequencies of five isotopomers. The aim of these theoretical studies is to reproduce and properly interpret the VCD patterns observed in the CH stretching region of alanine-
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