The mfluence of stoxhlometry and bond lengths on the iomzation cnerges of tungsten and oxygen states in A,WO3 compounds IS discussed. Computation 1s achieved by meansof the relatrvlstic SCF multlple scattering X-method applied to an octahedral cluster WO$6+")-embedded macublc crystal The ION& W4f le
✦ LIBER ✦
The electronic structure of ClO−3, BrO−3 and IO−3: an SCF—Xα study
✍ Scribed by B.D. El-Issa; A. Hinchliffe
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 300 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0022-2860
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The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo