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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >First Evidence of Rhombic (NaCL)_2~-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion
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First Evidence of Rhombic (NaCL)_2~-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion

机译：菱形（NaCL）_2〜-的第一个证据。氯化钠二聚体阴离子的从头算再检查

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摘要

The possibility of electron binding to sodium chloride dimers in the gas-phase was studied at the coupled cluster level with single, double, and noniterative triple excitations using aug-cc-pVDZ+6s6p4d basis sets. It was found that three kinds of anions can be formed-quasi-linear dipole-bound, nearly rhombic quadrupolebound, and linear solvated-electron anions. In contrast to the earlier results, it was found that the rhombic neutral dimer (which is the neutral global minimum) does bind an excess electron to form an electronically stable anion of quadrupole nature. The global minimum on the ground-state anionic potential energy surface corresponds to the dipole-bound anion of quasi-linear structure (NaCl…NaCl)~- whose vertical electron binding energy is 12051 cm~(-1). It was also found that solvated-electron structure (ClNa…NaCl)~- is considerably higher in energy than the anionic global minimum but its vertical electron detachment energy is significantly larger (i.e., 21 306 cm~(-1)). The nearly rhombic (NaCl)_2~- lies only 0.181 eV above the anionic global minimum but below the global minimum of the neutral species.
机译：使用aug-cc-pVDZ + 6s6p4d基集在单，双和非迭代三重激发的耦合簇水平下研究了气相中电子与氯化钠二聚体结合的可能性。发现可以形成三种阴离子：准线性偶极结合，近菱形四极结合和线性溶剂化电子阴离子。与早期结果相反，发现菱形中性二聚体（中性全局最小值）确实结合了过量电子，形成了四极性质的电子稳定阴离子。基态阴离子势能表面的整体最小值对应于准线性结构（NaCl…NaCl）〜-的偶极结合阴离子，其垂直电子结合能为12051 cm〜（-1）。还发现，溶剂化电子结构（ClNa…NaCl）-的能量明显高于阴离子的整体最小值，但是其垂直电子脱离能却明显更大（即21 306 cm〜（-1））。接近菱形的（NaCl）_2〜-仅比阴离子的整体最小值高0.181 eV，但低于中性物种的整体最小值。

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