摘要
该文用三种参数化的量子化学方法和从头计算（采用４３１Ｇ基组）研究了四唑两种异构体间异构反应。
Ab initio calculation (4 31G basis set) and PM3,AM1 as well as MINDO/3 methods have been applied to study the tautomeric reaction of tetrazole.The results show that:(1) The tautomeric form (Ⅰ) is more stable than tautomeric form (Ⅱ).(2) The activation energy obtained by ab initio calculation,with 4 31G basis set,is 245.958 kJ/mol.
出处
《江西师范大学学报（自然科学版）》
CAS
1997年第2期142-145,共4页
Journal of Jiangxi Normal University(Natural Science Edition)
基金
江西省自然科学基金
