Accession Number : ADA304228

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

Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD

Personal Author(s) : Stephens, P. J. ; Devlin, F. J. ; Chabalowski, C. F. ; Jalkanen, K. J.

PDF Url : ADA304228

Report Date : FEB 1996

Pagination or Media Count : 41

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

Descriptors :   *VIBRATION, *COMPUTATIONS, *CIRCULAR, *DICHROISM, *VIBRATIONAL SPECTRA, OPTICS, SIZES(DIMENSIONS), QUANTUM CHEMISTRY, FERMI SURFACES, PROPENES, OXIDES, RESONANCE, CYCLOPROPANES.

Subject Categories : Organic Chemistry
      Inorganic Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Optics
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE