Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry:  HxCO+ and HxN2+ (x = 1, 2, 3) Houk, Robert Gordon, Mark Dudley, Timothy Houk, Robert Gordon, Mark
dc.contributor.department Ames Laboratory
dc.contributor.department Chemistry 2018-02-17T08:33:49.000 2020-06-29T23:26:55Z 2020-06-29T23:26:55Z Tue Jan 01 00:00:00 UTC 2008 2008-03-01
dc.description.abstract <p>Two series of small polyatomic ions, H<em>x</em>CO+ and H<em>x</em>N2+ (<em>x</em> = 1, 2, 3), were systematically characterized using three correlated theoretical techniques:  density functional theory using the B3LYP functional, spin-restricted second-order perturbation theory, and singles + doubles coupled cluster theory with perturbative triples. On the basis of thermodynamic data, the existence of these ions in inductively coupled plasma mass spectrometry (ICP-MS) experiments is not surprising since the ions are predicted to be considerably more stable than their corresponding dissociation products (by 30−170 kcal/mol). While each pair of isoelectronic ions exhibit very similar thermodynamic and kinetic characteristics, there are significant differences within each series. While the mechanism for dissociation of the larger ions occurs through hydrogen abstraction, the triatomic ions (HCO+ and HN2+) appear to dissociate by proton abstraction. These differing mechanisms help to explain large differences in the abundances of HN2+ and HCO+ observed in ICP-MS experiments.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 112 (2008): 2610, doi:<a href="" target="_blank">10.1021/jp077209k</a>. Copyright 2008 American Chemical Society.</p>
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dc.identifier.articleid 1339
dc.identifier.contextkey 7941647
dc.identifier.s3bucket isulib-bepress-aws-west
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dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 23:39:40 UTC 2022
dc.source.bitstream archive/|||Fri Jan 14 23:39:41 UTC 2022
dc.source.uri 10.1021/jp077209k
dc.subject.disciplines Chemistry
dc.title Theoretical Investigation of Small Polyatomic Ions Observed in Inductively Coupled Plasma Mass Spectrometry:  HxCO+ and HxN2+ (x = 1, 2, 3)
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