Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Large Basis Set MP2 Force Fields.

Abstract

Ab initio calculations of the vibrational circular dichroism (VCD) spectra of 2,3-trans-d2-oxirane (1), 1,2-trans-d2-cyclopropane (2), 1-(13)C-1,2,3-anti-d3-cyclopropane (3), and propylene oxide (4) based on (5s4p2d/3s2p) MP2 harmonic force fields are reported. The results are in perfect qualitative and good quantitative agreement with existing experimental VCD spectra except in the C-H stretching region of 4 where Fermi resonance occurs. Calculations for 1-3 using a larger (8s6p3d/6s3p) basis set exhibit insensitivity to a substantial increase in basis set size. jg

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1996
Accession Number
ADA304228

Entities

People

  • C. F. Chabalowski
  • F. J. Devlin
  • K. J. Jalkanen
  • P. J. Stephens

Organizations

  • United States Army Research Laboratory

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  • Advanced Electronics
  • Weapons Technologies

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  • Absorption
  • Absorption Spectra
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  • Computational Chemistry Methods
  • Dichroism
  • Engineering
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  • Jet Propulsion
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  • Chemistry

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