【摘要】 使用密度泛函理论(DFT)中的B3LYP方法并在6-311+G(2df,2p)基组的水平上,对Ca+和胸腺嘧啶(Thymine)形成的复合物TCa+的结构、稳定性、离子亲和能和电荷分布进行了细致的分析,发现T3与Ca+形成较稳定的结构,且与其它两种同分异构体相比,电荷转移最明显.更多还原

【Abstract】 Optimized structure,metal affinities and charge population of thymine-Ca⁺complex are determined by employing Density Functional Theory（DFT） at a high level of the B3LYP exchange correlation potential in connection with the 6-311+G（2df,2p） basis set.Compared with other tautome of thymine,T3-Ca⁺is the most stable one and its charge redistribution is most obvious.更多还原