Electron affinity of Al13: A correlated electronic structure study

Smith Q.A.; Gordon M.S.

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Electron affinity of Al13: A correlated electronic structure study

机译：Al13的电子亲和力：相关的电子结构研究

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Neutral and anionic 13-atom aluminum clusters are studied with high-level, fully ab initio methods: second-order perturbation theory (MP2) and coupled cluster theory with singles, doubles, and perturbative triples (CCSD(T)). Energies and vibrational frequencies are reported for icosahedral and decahedral isomers, and are compared with density functional theory results. At the MP2 level of theory, with all of the basis sets employed, the icosahedral structure is energetically favored over the decahedral structure for both the neutral and anionic Al13 clusters. Hessian calculations imply that only the icosahedral structures are potential energy minima. The CCSD(T)/aug-cc-pVTZ adiabatic electron affinity of Al13 is found to be 3.57 eV, in excellent agreement with experiment.

机译：用高级的，从头开始的方法研究了中性和阴离子的13原子铝团簇：二阶扰动理论（MP2）和具有单，双和扰动三元组（CCSD（T））的耦合团簇理论。报告了二十面体和十面体异构体的能量和振动频率，并将其与密度泛函理论结果进行了比较。在MP2的理论水平上，使用所有基本集，对于中性和阴离子Al13簇，二十面体结构在能量上都比十面体结构更受青睐。 Hessian的计算暗示只有二十面体结构是势能的最小值。发现Al13的CCSD（T）/ aug-cc-pVTZ绝热电子亲和力为3.57 eV，与实验非常吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第5期|共5页
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Smith Q.A.; Gordon M.S.;
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机译：Al13的电子亲和力：相关的电子结构研究

Electron affinity of Al13: A correlated electronic structure study

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