Electronic structure of halogenoferrocenes studied by He(I) photoelectron spectroscopy
✍ Scribed by Tomäš Vondrák
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 319 KB
- Volume
- 275
- Category
- Article
- ISSN
- 0022-328X
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## Abstract High resolution He (Iα) and He (IIα) photoelectron spectra of cubane are reported. The assignments of the bands to different states of the cubane radical cation are made on the basis of __ab initio__ STO‐3G and MINDO/3 calculations, using geometries optimized within each treatment. The
## Abstract The photoelectron spectra of substituted tetrazoles 1–3, 1,4‐dihydro‐5__H__‐tetrazol‐5‐ones 4–9, and 1,4‐dihydro‐5__H__‐tetrazole‐5‐thiones 10–15 have been recorded. Based on PM3 and some __ab initio__ calculations, the ionization potentials have been assigned to molecular orbitals. Gas