The reactions of O(3P)with ground state CH2NH(s)were investigated using B3LYP,MP2(full),and QCISD methods using 6-311G(d,p)and aug-cc-pVDZ basis sets.

• 采用B3LYP、MP2(full)和QCISD三种方法在6-311G(d；p)和aug-cc-pVDZ基组水平上对三线态O(3P)原子与CH2NH(s)的反应进行了详细的理论研究.