Ab initio study of the positron affinity of LiH
Ab initio study of the positron affinity of LiH
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LiH 正电子亲和力的从头算研究
DOI：
10.1088/0022-3700/11/16/001
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发表时间：
1978
期刊：
影响因子：
--
通讯作者：
K. Jordan
中科院分区：
文献类型：
--
作者：
H. Kurtz;K. Jordan
在LCAO-MO-SCF框架内的从头计算表明，正电子可以与LiH分子结合，产生稳定的（LiH; e+）配合物。（LiH; e+）中正电子的结合与LiH-中“额外”电子的结合进行了比较。在这两种情况下，“额外”粒子的电荷密度都是由中性分子的偶极子场决定的。特别是，正电子亲和和电子亲和与偶极矩几乎呈线性变化，而偶极矩又与锂氢键长度几乎呈线性变化。
Ab initio calculations, within an LCAO-MO-SCF framework, are presented demonstrating that a positron can bind to the LiH molecule giving rise to a stable (LiH; e+) complex. The binding of the positron in (LiH; e+) is compared to that of the 'extra' electron in LiH-. In both cases the charge density of the 'extra' particle is dominated by the dipole field of the neutral molecule. In particular, both the positron affinity and the electron affinity are found to vary nearly linearly with the dipole moment which in turn varies nearly linearly with the Li-H bond length.