Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structural Isomers and Excited States of HN3

  • Cho, Ji-Eun (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University) ;
  • Lee, Hee-Soon (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University) ;
  • Choi, Cheol-Ho (Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University)
  • Received : 2011.05.23
  • Accepted : 2011.08.11
  • Published : 2011.10.20
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Abstract

Multiconfigurational wavefunctions were adopted to study structural isomers, their isomerization reactions and excited states of $HN_3$. In addition to the known linear isomer, two new structural isomers were found. The three isomers can be classified as sp, $sp^2$ and $sp^3$ hybridized species, respectively. The sp3 hybridized species turned out to be the second most stable. Large reaction barriers among these species prevent thermal isomerizations. A low-lying $^3A'$ exists with a relative energy of 13.5 kcal/mol. Dramatic re-hybridization and bond elongation was found in the first excited $^1A"$.

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References

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