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Isotopomer Fractionation in the UV Photolysis of N_2O: 3. 3D Ab Initio Surfaces and Anharmonic Effects

Chen, Wei-Chen and Nanbu, Shinkoh and Marcus, R. A. (2010) Isotopomer Fractionation in the UV Photolysis of N_2O: 3. 3D Ab Initio Surfaces and Anharmonic Effects. Journal of Physical Chemistry A, 114 (36). pp. 9700-9708. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20100928-111337712

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Abstract

The wavelength-dependent isotopic fractionation of N_2O is calculated, extending our previous work, Parts 1 and 2, in several aspects: (1) the fully three-dimensional ab initio electronic potential and transition dipole moment surfaces of S. Nanbu and M. S. Johnson (J. Chem. Phys. A 2004, 108, 8905) are used to calculate the absorption cross sections, instead of a 2D surface and (2) the vibrational frequencies and wave functions with anharmonicity correction are used for the ground electronic state. The results for the absorption spectrum and for the isotopic fractionation of the different isotopomers are discussed. One difference between experiments measuring the absorption coefficient (von Hessberg et al. Atmos. Chem. Phys. 2004, 4, 1237) and the others that measure instead the photodissociation is also discussed. Experiments on the quantum yield for wavelengths longer than 200 nm (>50000 cm^(−1)) would be helpful in treating the observed difference.


Item Type:Article
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http://dx.doi.org/10.1021/jp101691r DOIUNSPECIFIED
http://pubs.acs.org/doi/full/10.1021/jp101691rPublisherUNSPECIFIED
ORCID:
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Marcus, R. A.0000-0001-6547-1469
Additional Information:© 2010 American Chemical Society. Received: February 24, 2010; Revised Manuscript Received: May 13, 2010. Publication Date (Web): June 1, 2010. Part of the “Reinhard Schinke Festschrift”. It is a pleasure to acknowledge the support of this research by the National Science Foundation.
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Issue or Number:36
Record Number:CaltechAUTHORS:20100928-111337712
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20100928-111337712
Official Citation:Isotopomer Fractionation in the UV Photolysis of N2O: 3. 3D Ab Initio Surfaces and Anharmonic Effects† Wei-Chen Chen, Shinkoh Nanbu, R. A. Marcus The Journal of Physical Chemistry A 2010 114 (36), 9700-9708
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20192
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:28 Sep 2010 19:57
Last Modified:22 Nov 2019 09:58

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