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Theoretical investigation of the cyclic conformer of ozone

✍ Scribed by Shingkuo Shih; Robert J. Buenker; Sigrid D. Peyerimhoff

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 868 KB
Volume: 28
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)80080-1

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio SCF and CI calculations xc reported which find the cyclic conformer of czone to Iic 16 kczl/mole above the preferred (open-chain) form of this substance. Polarization functions ir! the A0 basis set are found to be quite important in this dctcrmination, strongly favorin g the cyclic species. The possible cxperimentzl significance of such a rclxtivcly stable ring conformer of ozone is nssesscd.

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