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Communication: Theoretical prediction of the structure and spectroscopic properties of the X∼ and A∼ states of hydroxymethyl peroxy (HOCH2OO) radical
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
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2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 2, 021105- p.Article in journal (Refereed) Published
Abstract [en]

The hydroxymethyl peroxy (HMOO) radical is a radical product from the oxidation of non-methane hydrocarbons. The present study provides theoretical prediction of critical spectroscopic features of this radical that should aid in its experimental characterization. Structure, rotational constants, and harmonic frequencies are presented for the ground and first excited electronic states of HMOO. The adiabatic transition energy for the A←X process is 7360 cm-1, suggesting that this transition, occurring in the mid to near infrared, is the most promising candidate for observing the radical spectroscopically. The band origin of the A←X transition of HMOO is calibrated and benchmarked with the corresponding state of the HOO radical, which is experimentally and theoretically well characterized.

Place, publisher, year, edition, pages
2013. Vol. 138, no 2, 021105- p.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-194991DOI: 10.1063/1.4775782ISI: 000313642500006OAI: oai:DiVA.org:uu-194991DiVA: diva2:606920
Available from: 2013-02-21 Created: 2013-02-20 Last updated: 2017-12-06Bibliographically approved

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Delcey, Mickaël G.Lindh, Roland

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