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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Static Electric Properties of Novel Alkalide Anions F~-Li~+Li~- and F~- Li_3~+Li_3~-
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Structures and Static Electric Properties of Novel Alkalide Anions F~-Li~+Li~- and F~- Li_3~+Li_3~-

机译：新型碱金属阴离子F〜-Li〜+ Li〜-和F〜-Li_3〜+ Li_3〜-的结构和静电性能

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摘要

Novel cluster anions Li_2F~- and Li6F~ with alkalide character have been studied in the present paper. In contrast to a typical neutral alkalide, Li_2F~- contains a F~ anion instead of the neutral ligand and forms an alkalide anion F~-Li~+Li~-. In addition to a F~ anion ligand, Li_6F~- contains a Li_3~+ superalkali cation instead of the alkali metal cation and a Li_3~- superalkali anion instead of the alkali metal anion, and this alkalide anion can be denoted by F~-Li_3~+Li_3~-, which is supported by NBO charge results. The results indicate that the F~-anion can polarize not only the Li atom but also the Li_3 superalkali to form alkalide anions with excess electrons. For Li_2F~-, two linear structures (~1 SIGMA~+ and ~3 SIGMA~+ states) are obtained. For Li_6F~-, the structure of the ~1A_1 state is a trigonal antiprism capped by the F~ anion with C_(3v) symmetry, while the structure of the ~7A' state is a slightly distorted trigonal antiprism with C_s symmetry. Due to the excess electrons on the alkali metal and superalkali anions (Li~- and Li_3~-), the alkalide anions Li_2F~- and Li_6F~- have large first hyperpolarizabilities (beta_0 = 1.116 x 10~4-1.764 x 10~5 au). For the spin multiplicity effect on electric properties, in these two alkalide anions, the values of the static electric properties, especially the first hyperpolarizabilities, of the high spin states are larger than the corresponding values of the low spin states. For the substitution effect of superalkali atoms, in the two singlet states, as the Li_3 superalkalis substitute the Li atoms, the value of the mean of polarizability increases, while the values of dipole moment and the first hyperpolarizability decrease.
机译：本文研究了具有碱性质的新型簇阴离子Li_2F〜-和Li6F〜。与典型的中性碱金属相反，Li_2F_-代替中性配体包含F-阴离子，并形成碱金属阴离子F--Li- + Li--。 Li_6F〜-除了具有F〜阴离子配体以外，还包含代替碱金属阳离子的Li_3〜+超碱金属阳离子和代替碱金属阴离子的Li_3〜-超碱金属阴离子，该碱金属阴离子可以用F〜-表示。 Li_3〜+ Li_3〜-，由NBO充电结果支持。结果表明，F〜阴离子不仅可以使Li原子极化，而且可以使Li_3超碱极化，形成带有过量电子的碱金属阴离子。对于Li_2F〜-，获得两个线性结构（〜1 SIGMA〜+和〜3 SIGMA〜+状态）。对于Li_6F〜-，〜1A_1态的结构是被C_（3v）对称的F〜阴离子封端的三角反棱镜，而〜7A'态的结构是具有C_s对称性的稍微扭曲的三角反棱镜。由于碱金属阴离子和超碱金属阴离子（Li〜-和Li_3〜-）上的电子过量，碱金属阴离子Li_2F〜-和Li_6F〜-具有较大的第一超极化率（beta_0 = 1.116 x 10〜4-1.764 x 10〜5 au）。对于自旋多重性对电性能的影响，在这两个碱阴离子中，高自旋态的静电性能，尤其是第一超极化率的值大于低自旋态的相应值。对于超级碱原子的取代作用，在两个单重态下，随着Li_3超级碱取代Li原子，极化率的平均值增加，而偶极矩和第一次超极化率的值减小。

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