Positron-electron correlation polarization potential model for positron binding in polyatomic molecules
Positron-electron correlation polarization potential model for positron binding in polyatomic molecules
复制标题
多原子分子中正电子结合的正电子相关极化电位模型
DOI：
10.1002/jcc.26200
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
M. Tachikawa
中科院分区：
文献类型：
--
作者：
Y. Sugiura;H. Suzuki;T. Otomo;T. Miyazaki;T. Takayanagi;M. Tachikawa
用正电子-电子相关极化势（CPP）方法计算了41个多原子分子的正电子结合能（PBE），并与实验测量值进行了比较.在这种方法中，短程正电子-电子势使用密度泛函表达式建模，而长程势则由吸引极化势近似。基于局域密度近似的正电子-电子CPP模型产生的PBE比实验值大;然而，通过引入广义梯度近似，计算值可以得到实质性的改善。我们还研究了代表性分子的PBE的构象依赖性。
Positron binding energies (PBEs) of 41 polyatomic molecules were calculated using the positron–electron correlation‐polarization potential (CPP) approach and compared with experimentally measured values. In this approach, the short‐range positron–electron potential is modeled using the density‐functional expression, whereas the long‐range potential is approximated by the attractive polarization potential. The positron–electron CPP model based on local‐density approximation yields larger PBEs than experimental values; however, the calculated values can be substantially improved by introducing generalized gradient approximation. We also investigated the conformational dependence of PBEs for representative molecules.