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Theoretical study of [F − ; e + ] and [CN − ; e + ]
Author(s) -
Kurtz H. A.,
Jordan K. D.
Publication year - 1978
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.560140607
Subject(s) - excited state , positron , excitation , ab initio , atomic physics , e science , chemistry , physics , computational chemistry , electron , nuclear physics , quantum mechanics , mathematics , geometry , grid
Ab initio calculations are presented for the [F − ; e + ] and [CN − ; e + ] complexes. Positron affinities of 4.99 and 3.79 eV are obtained for F − and CN − , respectively. The excitation energies to the low‐lying excited states of the positron complexes are also calculated.