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Theoretical investigation of the potential energy surface for the reaction of NO3 with H
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UNSPECIFIED (1999) Theoretical investigation of the potential energy surface for the reaction of NO3 with H. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1 (6). pp. 983-987.
Research output not available from this repository, contact author.Abstract
Adducts and transition states have been located in ab initio MP2/6-311G** calculations on both the singlet and triplet potential energy surfaces for the reaction NO3 + H bar right arrow NO2 + OH. Reaction on the singlet surface is shown to be improbable because the calculated enthalpy of activation for the initial step is about 350 kJ mol(-1). On the triplet surface an H ... ONO2 adduct is formed exothermically without any activation barrier. In the adduct, the NO3 moiety is non-planar. Reaction on the triplet surface to NO2 + OH can then occur via a transition state lying 16 kJ mol(-1) above the energy of the adduct.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
| Publisher: | ROYAL SOC CHEMISTRY | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 15 March 1999 | ||||
| Dates: |
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| Volume: | 1 | ||||
| Number: | 6 | ||||
| Number of Pages: | 5 | ||||
| Page Range: | pp. 983-987 | ||||
| Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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