Publication
Theoretica Chimica Acta
Paper

Electronic structure of linear halogen compounds - I. The diatomic halides, interhalogens and halogen hydrides

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Abstract

Self consistent field molecular orbital calculations have been carried out for the ground electronic states for diatomic molecules XY, with X, Y=H, F, Cl, Br or I. Basis sets are critically discussed, and computed properties compared with experiment. The correlation between experimental ionization energies and those estimated through the use of Koopmans' theorem is given. © 1974 Springer-Verlag.

Date

01 Sep 1974

Publication

Theoretica Chimica Acta

Authors

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