✦ LIBER ✦

Basis set dependence of protonation reactions of NH3, OH2, and SH2

✍ Scribed by Steve Scheiner

Book ID: 103020477
Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 383 KB
Volume: 93
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83724-x

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✦ Synopsis

All bdsls SC~S, nngq m SEX irom mmunzl STO-nC LO pohucd doublevakncc 11-3 IC*. correctly prcdlct thal NH3 Ius .I h&her proton aflimty than OH, and SH, but most revcrsc the hnown order of lhe lallcr two C31G* results ate nt good ~prccmrnl WIIII cvperuuent wrth IcgJrd lo absolute as well as relalwc prolon affinrtles of all lhree molecules Further en-I.ugcmcnt of the basis Y)I and mcluslon of electron corrclatlon leads to no synlficant unprovcmcnt of the 4-3 IG' results I. introduction 2. Methods hltxit recent work [ I -T 1 has been devoted IO stuJy of the encrgctss ol proton transfer between VJ~IOUS molecules using ab tmtto molecular orbrtnl

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