Structural Isomers and Excited States of HN3

Bulletin of the Korean chemical society

Jieun Cho¹  Hee Soon Lee¹  Cheol Ho Choi¹ 

关键词: NH3 isomers;    Excited state;    Multi-configuration;    Silicon surface;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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``.

【 授权许可】

Unknown