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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 10
BKCSDE 32(10)
October 20, 2011 

Structural Isomers and Excited States of HN3
Jieun Cho, Hee Soon Lee, Cheol Ho Choi*
NH3 isomers, Excited state, Multi-configuration, Silicon surface
Multiconfigurational wavefunctions were adopted to study structural isomers, their isomerization reactions and excited states of HN3. In addition to the known linear isomer, two new structural isomers were found. The three isomers can be classified as sp, sp2 and sp3 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''.
3641 - 3643
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