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首页> 外文期刊>The Journal of Chemical Physics >Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions
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Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions

机译：硫代尿嘧啶和二硫代尿嘧啶阴离子的光电子能谱的电子传递和耦合簇计算

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摘要

Electron affinities, vertical electron detachment energies, and isomerization energies of 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil and their valence anions have been calculated with ab initio electron propagator and other many-body methods. Anions in which protons have been transferred to the C5 from the N1 or N3 ring positions have been considered, but the canonical forms are most stable for the 4-thiouracil and 2,4-dithiouracil anions. Electron affinities of 0.61, 0.26, and 0.87 eV have been determined for 4-thiouracil, 2-thiouracil, and 2,4-dithiouracil, respectively. Electron propagator calculations on the canonical anions yield vertical electron detachment energies that are in close agreement with experimental peaks at 1.05, 3.21, and 3.32 eV for 4-thiouracil and at 1.4 eV for 2,4-dithiouracil.
机译：已经使用从头算电子传播器和其他多体方法计算了4-硫尿嘧啶，2-硫尿嘧啶和2,4-二硫尿嘧啶的电子亲和力，垂直电子离解能和异构化能以及它们的价阴离子。已经考虑了其中质子已经从N1或N3环位置转移到C5的阴离子，但是规范形式对于4-硫尿嘧啶和2,4-二硫尿嘧啶阴离子最为稳定。已确定4-硫尿嘧啶，2-硫尿嘧啶和2,4-二硫尿嘧啶的电子亲和力分别为0.61、0.26和0.87 eV。对典型阴离子进行电子传播计算得出垂直电子离解能与4​​-硫尿嘧啶的1.05、3.21和3.32 eV和2,4-二硫尿嘧啶的1.4 eV的实验峰紧密一致。

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