Ab initio study on the mechanism of reaction HNCO+NH₂

• 作 者: 冀永强 雷鸣 冯文林 徐振峰
• 出 处: 中国科学：化学英文版
• 发表日期: 2002年4期
• 关键词: isocyanic acid RADICAL reaction ab INITIO method HYDROGEN-BONDED complex. isocya
• 基金项目: This work was supported by (he Research Fund of Ministry of Education for Academic Institutionof Doctoral Education (Grant No. 1999002715), Investigation Fund of Committee of Education of Ningxia Hui

Ab initio UMP2 and UQCISD(T) calculations, with 6-311G** basis sets, were performed for the titled reactions. The results show that the reactions have two product channels: NH2+ HNCO→NH3+NCO (1) and NH2+HNCO-N2H3+CO (2), where reaction (1) is a hydrogen a