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.
英
美
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采用B3LYP、MP2(full)和QCISD三種方法在6-311G(d;p)和aug-cc-pVDZ基組水平上對三線(xiàn)態(tài)O(3P)原子與CH2NH(s)的反應進(jìn)行了詳細的理論研究.
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