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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

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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