摘要
The isomerization of singlet, nitryl hydride(HNO2) has beed studied by using abinitio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction isexothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ·mol-1, and nitryl hydride is not easilyisomerized to trans-HONO.
The isomerization of singlet, nitryl hydride(HNO2) has beed studied by using abinitio method at MP2 level with 6-31G* basis set. The calculation indicates that the reaction isexothermic by 10.8kJ.mol-1, the energy barrier is 227.9kJ·mol-1, and nitryl hydride is not easilyisomerized to trans-HONO.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1998年第6期544-547,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
