Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3-Dideuteriooxirane.
Abstract
The ab initio calculation of harmonic force fields using post-self-consistent (post-SCF) methods has recently increased greatly in efficiency. As a result, accurate post-SCF harmonic force fields are now achievable for experimentally accessible chiral molecules. This in turn, permits for the first time, comparison to experiment of ab initio predictions of vibrational circular dichroism (VCD) spectra based on accurate harmonic force fields. This advance is exploited here in the calculation of the VCD spectrum of trans-2,3-dideuteriooxirane using a large basis set MP2 force field. Excellent accord with recent experimental work is achieved. With the exception of C-H and C-D stretching modes, residual differences between predicted and experimental VCD intensities can be attributed to the incomplete inclusion of correlation in the calculation of atomic axial tensors. jg p3
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1996
- Accession Number
- ADA304232
Entities
People
- C. F. Chabalowski
- F. J. Devlin
- K. J. Jalkanen
- P. J. Stephens
Organizations
- United States Army Research Laboratory