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The electronic structure of HeH + 2
Author(s) -
Hopper Darrel G.
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.560140824
Subject(s) - rydberg formula , atomic physics , excited state , triatomic molecule , electronic structure , valence (chemistry) , chemistry , excitation , ground state , ionization , physics , inorganic compound , ion , computational chemistry , quantum mechanics , organic chemistry
The electronic structure of the HeH + 2 system consists of an intricate mixture of bound and repulsive states. As an initial step in a multidisciplinary study of this electronic structure a careful examination has been made of the effects of correlation on the ground‐state potential energy surface. A first treatment of the triatomic excited states is also reported in terms of the vertical excitation spectrum near the equilibrium geometry found for the ground state. The latter treatment concentrates on the valence and first few Rydberg states; a more extensive treatment of the Rydberg states is left to a later article.