✦ LIBER ✦
Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields
✍ Scribed by P.J. Stephens; C.F. Chabalowski; F.J. Devlin; K.J. Jalkanen
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 890 KB
- Volume
- 225
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Ah!?trrct Ab initio calculations of the vibrational circular dichroism (VCD) spectra of 2,3-trans-d+xirane (1 ), 1,2-trans-da-cyclopropane (2), l-'3C-1,2,3-anti-d3-cyclopropane (3), and propylene oxide (4) based on [ %4p2d/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 l-3 using a larger [ 8s6p3d/6s3p] basis set exhibit insensitivity to a substantial increase in basis set size.