THE EIECTRONIC STRUCTURE OF $H_{2}O$
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Date
1976
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Ohio State University
Abstract
Detailed analysis of the photoabsorption spectrum of $H_{2}O$ in the 1450-1240 {\AA} region leads to a new appraisal of the electronic structure of this molecule. The first absorption band at 1670 {\AA} is very likely an intra-valence transition of the $lb_{1} \rightarrow 4a_{1}, ^{1}B_{1}$ type. The electron impact band at ~ 4.5 eV may be attributed to the triplet counterpart of the 1670 {\AA} band, since the exchange for an intra-valence state is of the same magnitude as the distance between these two bands. The $1b_{1} \rightarrow 3sa_{1}, ^{1}B_{1}$ band is embedded in the $3a_{1} \rightarrow 3sa_{1}, ^{1}A_{1}$ band in the 1450-1240 {\AA} region. At higher energy, a band at 1122 {\AA}, which was completely ignored in the past, is assigned as the $lb_{1} \rightarrow 4sa_{1}, ^{1}B_{1}$ transition. The 1115 {\AA} and 1128 {\AA} bands are assigned as two $lb_{1} \rightarrow 3d$ type transitions. Vibrationa1 analyses for these three transitions are performed for both $H_{2}O$ and $D_{2}O$ and the 1122 {\AA} band is proved to be electronic in origin.
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Author Institution: Department of Chemistry, Louisiana State University