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选用4种不同的密度泛函理论方法(B3LYP,BHLYP,BP86,BPW 91),在全电子的双ζ加极化加弥散函数基组(DZP++)下,研究CnH2n+1O2./CnH2n+1O2-(n=1~4)体系的结构和电子亲合能。预测过氧烷基自由基及相应的阴离子的基态结构均为Cs对称性,电子态分别为2A″和1A′。在电子亲合能方面,BP86方法预测的电子亲合能是最可靠的。预测CH3O2.,C2H5O2.,a-C3H7O2.,b-C3H7O2.,a-C4H9O2.和b-C4H9O2.的电子亲合能分别为1.15,1.12,1.13,1.10,1.11和1.18 eV。
CnH2n + 1O2. / CnH2n + 1O2- (OH) 2 was investigated by using four different density functional theory (B3LYP, BHLYP, BP86 and BPW 91) (n = 1 ~ 4) system structure and electron affinity. The ground state structures of peroxyalkyl free radicals and corresponding anions are predicted to be Cs symmetry with electron states of 2A "and 1A, respectively. The electron affinity predicted by the BP86 method is the most reliable for electron affinity. The predicted electron affinities of CH3O2., C2H5O2., A-C3H7O2., B-C3H7O2., A-C4H9O2. And b-C4H9O2.1 were 1.15, 1.12, 1.13, 1.10, 1.11 and 1.18 eV, respectively.