Jones, KM, Milkiewicz, JA, Whitaker, JBC et al. (2 more authors) (2013) Photodissociation of ClNO in the 2 1A' state: computational and experimental NO product state distributions. Chemphyschem, 14 (7). 1479 - 1487. ISSN 1439-4235
Abstract
Ultrafast photodissociation of the 2 (1)A' state of ClNO, which has an absorption spectrum peaking at 335 nm, is studied by computational and experimental methods. New potential-energy surfaces are calculated for the 1 and 2 (1)A' states at the multireference configuration interaction (MRCI) level. Wavepacket dynamics simulations performed both exactly and by using the multiconfiguration time-dependent Hartree method yield essentially identical results. Transition dipole moments at a range of geometries are included in these calculations to correctly model the excitation. Vibrational and rotational state distributions of the NO product are obtained both computationally by analysing the quantum flux on the 2 (1)A' surface and experimentally by use of 3D resonant multiphoton ionisation (REMPI), a variant of the velocity map imaging technique. The nascent NO is found to be only marginally vibrationally excited, with 91% formed in v=0. The calculated NO rotational distribution peaks in the j=45-55 region, which compares favourably to experiment.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2013, Wiley-VCH Verlag. This is an author produced version of a paper published in Chemphyschem. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Ab initio calculations; laser chemistry; nitrosyl chloride; photochemistry; velocity map imaging |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 19 Mar 2015 09:43 |
Last Modified: | 30 Jun 2020 14:49 |
Published Version: | http://dx.doi.org/10.1002/cphc.201200999 |
Status: | Published |
Publisher: | Wiley-VCH Verlag |
Identification Number: | 10.1002/cphc.201200999 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:83712 |