Accession Number : ADA219739


Title :   Theoretical Prediction of Vibrational Circular Dichroism Spectra


Descriptive Note : Contractor rept. Jun-Sep 1989


Corporate Author : LEHIGH UNIV BETHLEHEM PA


Personal Author(s) : Zeroka, Daniel ; Famini, George R ; Carrieri, Arthur H ; Chabalowski, Cary F


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a219739.pdf


Report Date : Jan 1990


Pagination or Media Count : 45


Abstract : A molecular species that is chiral possesses a Vibrational Circular Dichroism (VCD) spectrum. This study is the first step toward the development of a library of theoretically predicted VCD spectra. At this time we report the result of theoretical studies on several molecules, the dominant species being sugars with 3 - 6 carbon atoms. The procedure used involves stepwise optimizations using MMADS-, MOPAC-, and Gaussian-type calculations. Optimizations at the 3-21G Gaussian level are completed using the Gaussian 82 or CADPAC version 4.0 programs. Frequencies and rotational strengths are determined based on the method of P.J. Stephens, which is incorporated in the CADPAC version 4.0 program. Calculated optimized structures, frequencies, and rotational strengths will be presented. Where available, comparison will be made to experimental results and other calculations; also, a comparison of results using nonscaled versus scaled force fields will be presented. Keywords: Ethylene oxide; Hydrogen perioxide; Hydrogen persulfide; Molecular orbital theory.


Descriptors :   *VIBRATIONAL SPECTRA , *MOLECULAR PROPERTIES , *DICHROISM , COMPARISON , THEORY , STRUCTURES , HYDROGEN , MATHEMATICAL PREDICTION , STRENGTH(GENERAL) , MOLECULAR ROTATION , ROTATION , SULFIDES , CIRCULAR , SUGARS , MOLECULAR ORBITALS , HYDROGEN PEROXIDE , MOLECULES , ETHYLENE OXIDE , VIBRATION , OPTIMIZATION


Subject Categories : Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE