Details
| Original language | English |
|---|---|
| Pages (from-to) | 137-145 |
| Number of pages | 9 |
| Journal | Journal of Information Recording |
| Volume | 25 |
| Issue number | 1-2 |
| Publication status | Published - 2000 |
| Externally published | Yes |
Abstract
The reaction with OH radicals is the most important sink for organic compounds in the atmosphere. Hence the rate constant of this reaction is used as a criterion for judging the lifetime of organic pollutants under atmospheric conditions. The experimental determination of this rate constant is very expensive and time-consuming which has motivated the theoretical investigation of such reactions. The aim of the present Car-Parrinello molecular dynamics study was to determine possible reaction pathways in various systems. Examples for abstraction mechanisms and addition mechanisms are presented. No indication for the textbook statement that OH radicals react in an electrophilic manner could be found. On the basis of our results we propose an alternative way for explaining e.g., the extremely fast reaction of OH radicals with amines.
Keywords
- Ab-initio molecular dynamics, OH radicals, Quantumchemistry, Reaction mechanisms
ASJC Scopus subject areas
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In: Journal of Information Recording, Vol. 25, No. 1-2, 2000, p. 137-145.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Ab-initio simulation of radical reactions in the atmosphere
AU - Frank, Irmgard
PY - 2000
Y1 - 2000
N2 - The reaction with OH radicals is the most important sink for organic compounds in the atmosphere. Hence the rate constant of this reaction is used as a criterion for judging the lifetime of organic pollutants under atmospheric conditions. The experimental determination of this rate constant is very expensive and time-consuming which has motivated the theoretical investigation of such reactions. The aim of the present Car-Parrinello molecular dynamics study was to determine possible reaction pathways in various systems. Examples for abstraction mechanisms and addition mechanisms are presented. No indication for the textbook statement that OH radicals react in an electrophilic manner could be found. On the basis of our results we propose an alternative way for explaining e.g., the extremely fast reaction of OH radicals with amines.
AB - The reaction with OH radicals is the most important sink for organic compounds in the atmosphere. Hence the rate constant of this reaction is used as a criterion for judging the lifetime of organic pollutants under atmospheric conditions. The experimental determination of this rate constant is very expensive and time-consuming which has motivated the theoretical investigation of such reactions. The aim of the present Car-Parrinello molecular dynamics study was to determine possible reaction pathways in various systems. Examples for abstraction mechanisms and addition mechanisms are presented. No indication for the textbook statement that OH radicals react in an electrophilic manner could be found. On the basis of our results we propose an alternative way for explaining e.g., the extremely fast reaction of OH radicals with amines.
KW - Ab-initio molecular dynamics
KW - OH radicals
KW - Quantumchemistry
KW - Reaction mechanisms
UR - http://www.scopus.com/inward/record.url?scp=33748605872&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:33748605872
VL - 25
SP - 137
EP - 145
JO - Journal of Information Recording
JF - Journal of Information Recording
SN - 1025-6008
IS - 1-2
ER -