Computation of Vibrational Frequencies in Mercaptans, Alcohols, and Sulfides

Abstract

We have computed infrared vibrational spectra of a group of halogen- substituted alcohols, mercaptans, and sulfides. The computations are based on the use of the Gaussian 82 Program Package, using Hartree-Fock procedures with the 3-21 G basis set. The ultimate goal of the computations is the derivation of theoretical procedures to fill in data gaps in spectral libraries. Predictions are based on a comparison between theoretical and experimental results. In addition, frequency assignments are made by using the computed normal coordinates.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 1989
Accession Number
ADA209391

Entities

People

  • George R. Famini
  • Hendrik F. Hameka
  • James O. Jensen
  • Joseph M. Leonard
  • Silvio L. Emery

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • Air Platforms
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Accuracy
  • Alcohols
  • Chemistry
  • Classification
  • Computational Chemistry
  • Computational Science
  • Computations
  • Experimental Data
  • Frequency
  • Infrared Spectra
  • Methanols
  • Raman Spectra
  • Security
  • Spectra
  • Spectral Lines
  • Spectroscopy
  • Vibrational Spectra

Readers

  • Analytical Chemistry
  • Approximation Theory.
  • Quantum Chemistry