Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.
The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations
โ Scribed by S. Cradock; R.H. Findlay; M.H. Palmer
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- French
- Weight
- 633 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.
A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini
Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the
Ab initio molecular orbital calculations were performed on 2-deoxy-beta-D-glycero-tetrofuranose (1) using the 6-31G\* basis set to evaluate the effect of ring conformation on the molecular parameters (bond lengths, angles, and torsions). Geometric optimizations were conducted on the planar and ten e