Structural Isomers and Excited States of HN 3

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, res...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society Vol. 32; no. 10; pp. 3641 - 3643
Main Authors Cho, Ji-Eun, Lee, Hee-Soon, Choi, Cheol-Ho
Format Journal Article
LanguageKorean
Published 2011
Subjects
HN_3$ isomers
Silicon surface
Multi-configuration
Excited state
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Summary: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 $^1A"$.
Bibliography:KISTI1.1003/JNL.JAKO201132833920679
ISSN:0253-2964
1229-5949