Open AccessCover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
Author(s) -
RodríguezMayorga Mauricio,
RamosCordoba Eloy,
Lopez Xabier,
Solà Miquel,
Ugalde Jesus M.,
Matito Eduard
Publication year - 2019
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.201900072
Subject(s) - coulomb , neon , atomic physics , electron , atom (system on chip) , coulomb explosion , cover (algebra) , physics , feature (linguistics) , core electron , core (optical fiber) , chemistry , molecular physics , ionization , quantum mechanics , argon , ion , mechanical engineering , linguistics , philosophy , optics , computer science , engineering , embedded system
The Cover Feature displays the profile of the Coulomb hole of Ne surrounded by a cloud of neon atoms. Our quantum chemical calculations show that correlation of the core electrons manifests itself as a shoulder in the profile of the Coulomb hole at short interelectronic distances. This feature is very sensitive to the quality of the basis set in the core region. For the rest of second‐row atoms, except Li, a shoulder or a maximum is also obtained at short electron‐electron distances, which is also due to the correlation of the electrons in the K shell. More information can be found in the Full Paper by M. Rodríguez‐Mayorga et al. on page 411 in Issue 4, 2019 (DOI: 10.1002/open.201800235).