M. Carnell, S. Grimme, S. Peyerimhoff
Feb 1, 1994
Citations
1
Influential Citations
34
Citations
Journal
Journal name not available for this finding
Abstract
Abstract Ab initio configuration interaction calculations with various molecular orbital basis sets have been carried out for the first states of each type (X1A, ten n(b)→Ryd, n(b)→σ*, four σ→Ryd, σ→σ*) of trans-2,3-dimethyloxirane in order to elucidate its circular dichroism and VUV spectra. Particular attention was placed on finding the energetic location of the first valence states. Localized molecular orbitals based on the 2B cation are found to give the best agreement and allow for definite assignment of the spectra up to ≈ 8.5 eV. The CD signals (rotatory strengths) of dimethyloxirane could also be explained based on its electronic structure.