Ab initio calculations have been performed at various levels on the SiHS hypervalent radical in Ds, and C& symmetry. Optimization at UHF and UMP2 are presented for these structures and show that both of them are neither stable nor metastable species. The calculation of a potential energy surface at
✦ LIBER ✦
Phosphinodifluorophosphine (H2PPF2): Is there a stable gauche conformer? An ab-initio study
✍ Scribed by Fernando Rei Ornellas
- Book ID
- 119116826
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 450 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0166-1280
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## Abstract Collagen forms the well characterized triple helical secondary structure, stabilized by interchain H‐bonds. Here we have investigated the stability of fully optimized collagen triple helices and β‐pleated sheets by using first principles (__ab initio__ and DFT) calculations so as to det