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An ab initio and dynamics study of the photodissociation of nitric acid HNO3


Nonella, M; Suter, H U; Huber, J R (2010). An ab initio and dynamics study of the photodissociation of nitric acid HNO3. Chemical Physics Letters, 487(1-3):28-31.

Abstract

We investigated the photodissociation of HNO3 within the first (300 nm) and the third (200 nm) absorption band. The relevant S1 and S3 potential energy surfaces were calculated by taking into account the N-O single bond and N=O “double” bond distances. The striking feature of the dynamical analysis is a bifurcation of the wave packet on the S3 surface which explains the branching into the two
reaction pathways with the products OH+NO2 and O+HONO found in experiments. Dissociation on the S1 surface is predicted to proceed along a single channel leading to OH+NO2, both in their electronic ground states.
Corresponding author:

We investigated the photodissociation of HNO3 within the first (300 nm) and the third (200 nm) absorption band. The relevant S1 and S3 potential energy surfaces were calculated by taking into account the N-O single bond and N=O “double” bond distances. The striking feature of the dynamical analysis is a bifurcation of the wave packet on the S3 surface which explains the branching into the two
reaction pathways with the products OH+NO2 and O+HONO found in experiments. Dissociation on the S1 surface is predicted to proceed along a single channel leading to OH+NO2, both in their electronic ground states.
Corresponding author:

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2010
Deposited On:16 Feb 2011 18:00
Last Modified:05 Apr 2016 14:41
Publisher:Elsevier
ISSN:0009-2614
Publisher DOI:10.1016/j.cplett.2010.01.005
Permanent URL: http://doi.org/10.5167/uzh-44078

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