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Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric AcidAb initio calculations of vertical excitations to singlet and triplet excited states of chlorine nitrate and nitric acid are reported. The nature of the electronic transitions are examined by decomposing the difference density into the sum of detachment and attachment densities. Counterparts for the three lowest singlet excited states of nitric acid survive relatively unperturbed in chlorine nitrate, while other low-lying singlet states of chlorine nitrate appear to be directly dissociative in the ClO chromophore. These results suggest an assignment of the two main peaks in the experimental chlorine nitrate absorption spectrum. In addition, triplet vertical excitations and the lowest optimized triplet geometries of both molecules are studied.
Document ID
20020014611
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Grana, Ana M.
(California Univ. Berkeley, CA United States)
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Head-Gordon, Martin
(California Univ. Berkeley, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
PROJECT: RTOP 537-02-20
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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