Ab Intio Valence bond description of diatomic dications

Horold Basch, Pinchas Aped, Shmaryahu Hoz, Moshe Goldberg

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The electronic structure description of the He22+, NF2+ and O22+ diatomic dications has been explored using ab initio multi-structure valence bond self-consistent field theory in an extended atomic+polarization gaussian basis set. The ground state wave functions are expressed as linear combinations of covalent and ionic bonding forms. In the formally doubly-bonded NF2+ and triply-bonded O22+, each of the covalent and ionic bonding forms has a multi-configuration expansion. In all three dications, the covalent set by itself has all the qualitative bonding and barrier features of the full ground state curve, superimposed on the coulomb repulsion between atomic monocations. Nonetheless, covalent-ionic mixing is substantial and required for quantitative accuracy. With these properties, the diatomic dications seem to be well described as an ordinary chemical bond plus electrostatic repulsion; the approach taken by Pauling.

Original languageEnglish
Pages (from-to)423-448
Number of pages26
JournalTheoretical and Computational Chemistry
Issue numberC
StatePublished - 1999


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