Ab initio study of bonding trends for f0 actinide oxyfluoride species
✍ Scribed by Michal Straka; Kenneth G. Dyall; Pekka Pyykkö
- Book ID
- 105887341
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 302 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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The 16-valence-electron A-B-C species, containing sulphur and second-row elements are screened for unknown systems at Hartree-Fock and M$ler-Plesset levels. The possible new species include the trivial, but unknown SBS-, SBO-or SNO+, the high-energy thiofulminate SNC-, and the neon-containing series
HF/6-31G\* calculations of bond lengths and vibrational frequencies are reported for the isoelectronic species CCC?-, NBN3to NFN+, OBeO'-to 0002+ and FBeF to FNF '+. Systematic trends are found as function of the central nuclear charge. The calculated R, and W, at this level are found to agree with