Premium
Positron–electron correlation‐polarization potential model for positron binding in polyatomic molecules
Author(s) -
Sugiura Yutaro,
Suzuki Haruya,
Otomo Takuma,
Miyazaki Takaaki,
Takayanagi Toshiyuki,
Tachikawa Masanori
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26200
Subject(s) - polyatomic ion , positron , physics , molecule , electron , polarization (electrochemistry) , atomic physics , nuclear physics , molecular physics , chemistry , quantum mechanics
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.