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Theoretical confirmation of the stability of the H3O radical

✍ Scribed by R.A. Gangi; R.F.W. Bader

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 823 KB
Volume: 11
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80362-7

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✦ Synopsis

Remitid 2 Auourt 1971. .' _-An extensive open-shell SCF investigation of the H30 poiential surface is reported; The Ha0 radicai is predicted to-ha.-a pyramidal &ili[;rium geometry with a low inversion barrier of approximately 2 kcai/moIe. T&e barrier to .. dissociation into H.LO('AI) +~H(2S) is fotind to be only 6.6 kcal/mole, suggesting the possiLGlity of a low-temperaturti isolation of this species.

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