摘要
用密度泛函理论B3LYP方法和6-311++G**基函数计算研究甲醛自由基及其离子基态与低激发态的结构与稳定性.结果表明,甲醛自由基双重态和四重态的线性结构不稳定,稳定存在角形CS结构,基态为HCO角形结构,电子态为2A.′甲醛自由基离子基态为HCO+线性结构,电子态为1Σ.
The structure and stability of formaldehyde radical and its ions have been studied by using density functional theory B3LYP method and 6-311＋＋G＊＊ basis set. The results show that the linear structures in the diplex and tetraplex state of formaldehyde radical are unstable, non-linear Cs structures can stable, and the ground state is HCO non-linear structure with 2A′ electronic state. The ground state is HCO^＋ linear structure with^1Σ for formaldehyde radical ions.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第4期513-515,共3页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅自然科学重点基金资助项目
关键词
甲醛自由基
稳定性
密度泛函理论
Formaldehyde radical
Stability
Density functional theory
