✦ LIBER ✦

Electronic structure of cations X OH3.0.CO;2-Q/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1yk6b&s=70124bae793aefe35c542bf46ca9117d2d0c3649" class="inlineGraphic"> (XC,N,O)

✍ Scribed by A. I. Panin; A. V. Tulub

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 432 KB
Volume: 77
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)77:2<580::aid-qua10>3.0.co;2-q

No coin nor oath required. For personal study only.

✦ Synopsis

RHF(UHF)+MP2 and CASSCF calculations of potential energy surfaces' sections of cations X-OH + 2 (X = C, N, O) and corresponding neutral particles are performed. It is shown that all cations should be relatively stable both with respect to X-O bond breaking and intramolecular rearrangements. Reactions of electron capture by these cations are also studied.

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