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Ab initio study of bonding trends among the 22-electron ABA systems: Evidence for OOO2+

✍ Scribed by Pekka Pyykkö

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 273 KB
Volume: 156
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87104-0

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✦ Synopsis

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 experimental values for anions in crystals. The new gas-phase species 0002+ and FNF3* are predicted. Correlated calculations (MP2-MP4, CISD) are reported for O=O-02+.

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