The Theoretical Calculation of Vibrational Circular Dichroism Spectra.

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.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 1995
Accession Number
ADA293614

Entities

People

  • C. F. Chabalowski
  • C. S. Ashvar
  • F. J. Devlin
  • M. J. Frisch
  • P. J. Stevens

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Advanced Electronics
  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Absorption Spectra
  • Agreements
  • Chemical Engineering
  • Chemistry
  • Commerce
  • Computational Chemistry
  • Computational Science
  • Density Functional Theory
  • Engineering
  • Jet Propulsion
  • Mechanical Engineering
  • Military Research
  • Molecules
  • New York
  • Spectra
  • Spectroscopy
  • Vibrational Spectra

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Systems Analysis and Design