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Electronic structure of the noble‐gas dimer ions
Author(s) -
Michels H. H.,
Hobbs R. H.,
Wright L. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140820
Subject(s) - dimer , ion , ab initio , chemistry , electronic structure , noble gas , binding energy , computational chemistry , density functional theory , ab initio quantum chemistry methods , atomic physics , chemical physics , molecule , physics , organic chemistry
A systematic study of the electronic structure and chemical binding in the dimer ion sequence, Ne 2 + , Ar 2 + , Kr 2 + , and Xe 2 + , has been carried out using both density functional and ab initio configuration interaction computational approaches. This study includes detailed calculations of the pertinent potential energy curves and an analysis of the calculated spectroscopic properties of the bound A 2 Σ + u (1/2 u I) state of these ions.