Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical

Eisfeld W, Francisco JS (2009)
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
The hydroxymethoxy (HMO) radical is proposed to be the primary product of photodissociation of the atmospherically important hydroxymethyl hydroperoxide (HMHP). This transient species is still unknown and the present study provides theoretical predictions of properties, spectroscopy, and photochemistry of this radical for the first time. Structures, harmonic frequencies, vertical and vibrationally resolved absorption spectra are computed for several electronic states, using state-of-the-art ab initio electronic structure methods. The lowest excited state, absorbing in the mid to near infrared, seems to be the most promising candidate for spectroscopic identification of HMO. The electron affinity of 2.232 eV and the characteristic photodetachment spectrum is also predicted to be suitable for experimental investigations. By contrast, the (B) over tilde state absorbing around 3.5 eV is proposed to undergo fast photodissociation, forming CH2O and OH, and thus appears less useful for spectroscopic detection of HMO. However, the photodissociation may be important for the atmospheric chemistry of HMHP. Ionization of HMO will also lead to dissociation or rearrangement of the cation and will yield only unspecific spectra. (C) 2009 American Institute of Physics. [doi:10.1063/1.3231145]
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
131
Zeitschriftennummer
13
Seite
134313
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Eisfeld W, Francisco JS. Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS. 2009;131(13):134313.
Eisfeld, W., & Francisco, J. S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS, 131(13), 134313. doi:10.1063/1.3231145
Eisfeld, W., and Francisco, J. S. (2009). Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS 131, 134313.
Eisfeld, W., & Francisco, J.S., 2009. Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS, 131(13), p 134313.
W. Eisfeld and J.S. Francisco, “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 134313.
Eisfeld, W., Francisco, J.S.: Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS. 131, 134313 (2009).
Eisfeld, Wolfgang, and Francisco, Joseph S. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131.13 (2009): 134313.

3 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Photoelectron spectroscopy of the hydroxymethoxide anion, H2C(OH)O.
Oliveira AM, Lehman JH, McCoy AB, Lineberger WC., J Chem Phys 145(12), 2016
PMID: 27782682
Theoretical studies of atmospheric reaction mechanisms in the troposphere.
Vereecken L, Francisco JS., Chem Soc Rev 41(19), 2012
PMID: 22660412

34 References

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