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Dissociative recombination of NH4+ and ND4+ ions : Storage ring experiments and ab initio molecular dynamics
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- Öjekull, Jenny, 1973 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry
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- Andersson, Patrik U, 1970 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry
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- Någård, M. B. (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry
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- Danared, Håkan (author)
- Källberg, A. (author)
- af Ugglas, M. (author)
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- (creator_code:org_t)
- AIP Publishing, 2004
- 2004
- English.
- In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 120:16, s. 7391-7399
- Journal article (peer-reviewed)
Abstract
Subject headings
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- The dissociative recombination (DR) process of NH4+ and ND4+ molecular ions with free electrons has been studied at the heavy-ion storage ring CRYRING (Manne Siegbahn Laboratory, Stockholm University). The absolute cross sections for DR of NH4+ and ND4+ in the collision energy range 0.001-1 eV are reported, and thermal rate coefficients for the temperature interval from 10 to 2000 K are calculated from the experimental data. The absolute cross section for NH4+ agrees well with earlier work and is about a factor of 2 larger than the cross section for ND4+. The dissociative recombination of NH4+ is dominated by the product channels NH3+H (0.85+/-0.04) and NH2+2H (0.13+/-0.01), while the DR of ND4+ mainly results in ND3+D (0.94+/-0.03). Ab initio direct dynamics simulations, based on the assumption that the dissociation dynamics is governed by the neutral ground-state potential energy surface, suggest that the primary product formed in the DR process is NH3+H. The ejection of the H atom is direct and leaves the NH3 molecule highly vibrationally excited. A fraction of the excited ammonia molecules may subsequently undergo secondary fragmentation forming NH2+H. It is concluded that the model results are consistent with gross features of the experimental results, including the sensitivity of the branching ratio for the three-body channel NH2+2H to isotopic exchange.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Ammonia
- Computer simulation
- Dissociation
- Energy transfer
- Ion exchange
- Ionization
- Isotopes
- Mathematical models
- Molecular vibrations
- Positive ions
- Potential energy
- Probability
- Storage rings
- Thermal effects
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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