Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach.
Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach.
复制标题
正电子与非极性或小偶极 CXY（X、Y = O、S 和 Se）分子的连接：正电子亲和力的振动增强与多组分分子轨道方法的构型相互作用水平。
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
M. Tachikawa
中科院分区：
文献类型：
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作者：
K. Koyanagi;Y. Takeda;T. Oyamada;Y. Kita;M. Tachikawa
为了从理论上证明正电子与非极性分子或偶极小分子的结合，我们采用多组分分子轨道方法的组态相互作用水平，计算了CXY（X，Y = O，S，Se）分子沿简谐非对称伸缩振动坐标沿着的振动平均正电子亲和势（PA）值.对于CSe 2和CSSe分子，由于具有大极化率值的诱导偶极矩的影响，正电子甚至可以附着在平衡结构处。对于CS2分子，在我们的方案中，在最低振动激发态获得正PA值。虽然没有直接的实验证据的正电子结合到CO2，COS和COSe分子，我们预测这些分子在更高的振动激发态的正电子结合。
To theoretically demonstrate the binding of a positron to a nonpolar or small dipole molecule, we have calculated the vibrational averaged positron affinity (PA) values along the harmonic asymmetric stretching vibrational coordinate with the configuration interaction level of multi-component molecular orbital method for CXY (X, Y = O, S, and Se) molecules. For CSe2 and CSSe molecules, a positron can even be attached at the equilibrium structures, due to the effect of the induced dipole moment with large polarizability values. For a CS2 molecule, the positive PA value is obtained at the lowest vibrational excited state in our scheme. Although there is no direct experimental evidence for the positron-binding to CO2, COS, and COSe molecules, we have predicted positron-binding for these molecules at higher vibrational excited states.