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

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13418

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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
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.
URI: http://hdl.handle.net/1811/13418
Other Identifiers: 1996-FD-10
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