AB INITIO CALCULATIONS ON THE PHOTOLYSIS OF CHLORINE NITRATE ($CIONO_{2}$)

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Title: AB INITIO CALCULATIONS ON THE PHOTOLYSIS OF CHLORINE NITRATE ($CIONO_{2}$)
Creators: Chiu, Lue-Yung Chow; Lin, M. H.; Lai, S. T.
Issue Date: 1996
Publisher: Ohio State University
Abstract: Chlorine Nitratge ($CIONO_{2}$), which serves as a temporary reservoir in the $stratosphere^{1}$ for both $NO_{x}$ (i.e. $NO$ and $NO_{2}$) and $ClO_{x}$ (i.e. $Cl$ and $ClO$) species, may have three different UV photolysis pathways: (1) $CIONO_{2} \rightarrow Cl + NO_{3}, (2) ClONO_{2} \rightarrow ClO + NO_{2}$ and (3) $CIONO_{2} \rightarrow O + CIONO$. We have analyzed the first path way. Geometries and energies of the initial state $CIONO_{2} (I^{1}A)$, the final states $NO_{3} (^{2}A) + Cl (^{2}P)$ and the transition state $Cl\cdots ONO_{2}$ have been optimized by using $HF/6-31G^{*}$ basis set of the GAMESS program. The results obtained for the intial state agrees with that of Grana et $al.^{2}$ The energy of the transition state is 0.1058 h above the initial state and 0.0807 h above the final state.
Description: a) Now at Department of Chemistry, Xiamen university, Xiamen 361005, China. 1. R. Zander, C. P. Rinsland, C. B, Farmer, L.R.Brown, and R. H. Norton, Geophys. Res. Leut. 13, 757 (1986). 2. A. M. Grana, T. J. Lee, and M. Head-Gordon, J. Phys. Chem. 99, 3493 (1995).
Author Institution: Department of Chemistry, Howard University; Department of Chemistry, The Catholic University of America; Vitreous State Laboratory, The Catholic University of America
URI: http://hdl.handle.net/1811/13418
Other Identifiers: 1996-FD-10
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