Accession Number : ADA293614

Title :   The Theoretical Calculation of Vibrational Circular Dichroism Spectra.

Descriptive Note : Final rept. 1 Jan 93-1 Sep 94,

Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD

Personal Author(s) : Stevens, P. J. ; Devlin, F. J. ; Ashvar, C. S. ; Chabalowski, C. F. ; Frisch, M. J.

PDF Url : ADA293614

Report Date : APR 1995

Pagination or Media Count : 48

Abstract : We report calculations of the mid-IR unpolarized absorption and circular dichroism spectra of 4-methyl-2-oxetanone, 6,8-dioxabicyclo3.2.1octane and 1,7,7-trimethylbicyclo2.2.1heptan-2-one (camphor) based on harmonic force fields calculated using Density Functional Theory (DFT). A hybrid density functional--Becke3LYP--is used. The basis set is 6-31G. The results are in impressive agreement with experimental spectral calculations using the LSDA and BLYP functionals are much less successful. Our results using Becke3LYP/DFT are compared to the predictions of SCF and MP2 calculations. At the present time, the Becke3LYP/DFT methodology is clearly to be preferred in predicting mid-IR vibrational spectra.

Descriptors :   *MOLECULAR PROPERTIES, *DICHROISM, *VIBRATIONAL SPECTRA, DENSITY, POLARIZATION, INFRARED SPECTROSCOPY, COMPUTATIONS, THEORY, REPORTS, HARMONICS, SPECTRA, ABSORPTION, CIRCULAR, INTERMEDIATE INFRARED RADIATION.

Subject Categories : Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE