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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excess Electrons Bound to Molecular Systems with a Vanishing Dipole but Large Molecular Quadrupole
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Excess Electrons Bound to Molecular Systems with a Vanishing Dipole but Large Molecular Quadrupole

机译：偶极消失但分子四极大的分子系统中束缚的多余电子

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摘要

Electron attachment properties of covalent molecules and ion clusters with vanishing dipole moments but large quadrupoles are studied with coupled cluster ab initio methods. Selection of the molecules studied is driven by two goals, finding a paradigm quadrupole-bound anion and investigating whether there is a correlation between the magnitude of the molecular quadrupole and the vertical attachment energy. Out of all examined species, only the ion clusters and four of the covalent molecules are found to support bound anions. The shapes and spatial extents of the associated excess electron distributions are qualitatively and quantitatively characterized, respectively. Two of the four covalent systems are especially promising as paradigm systems because of advantageous trade-offs regarding the number of isomers and conformers as well as synthetic closeness to commercial sources. No correlation was found between the vertical attachment energy and molecular quadrupole in an analysis that included the newly identified bound anions, those molecules, which were found not to support bound anions, and succinonitrile, which had been studied before. Moreover, there is clearly no such thing as a “critical quadrupole moment”. There are, however, very strong electron correlation effects involved in the binding of the excess electrons, and similar to succinonitrile, for five out of six anions identified here, the molecular quadrupole of the neutral itself is too weak to bind an excess electron, and electron correlation in the form of dynamic polarization is required to do so.
机译：用偶合簇从头算方法研究了偶极矩消失但四极大的共价分子和离子簇的电子附着特性。选择要研究的分子有两个目标，即找到一个范式四极结合的阴离子，并研究分子四极的大小与垂直附着能之间是否存在相关性。在所有检查的物种中，仅发现离子簇和四个共价分子可支持结合的阴离子。相关的过量电子分布的形状和空间范围分别被定性和定量表征。四个共价体系中的两个作为范式体系特别有希望，因为在异构体和构象异构体的数量以及对商业来源的合成亲和性方面存在有利的取舍。在一项分析中，没有发现垂直连接能与分子四极杆之间的相关性，该分析包括新确定的结合阴离子，那些不支持结合阴离子的分子和琥珀腈，之前已经进行了研究。而且，显然没有所谓的“临界四极矩”。但是，过量电子的结合具有非常强的电子相关效应，类似于琥珀腈，对于此处鉴定的六个阴离子中的五个，中性分子本身的分子四极子太弱而无法结合过量电子。为此需要动态极化形式的电子相关性。

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