TY - JOUR
T1 - Ab Intio Valence bond description of diatomic dications
AU - Basch, Horold
AU - Aped, Pinchas
AU - Hoz, Shmaryahu
AU - Goldberg, Moshe
PY - 1999
Y1 - 1999
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77956713140&partnerID=8YFLogxK
U2 - 10.1016/s1380-7323(99)80017-x
DO - 10.1016/s1380-7323(99)80017-x
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AN - SCOPUS:77956713140
SN - 1380-7323
VL - 6
SP - 423
EP - 448
JO - Theoretical and Computational Chemistry
JF - Theoretical and Computational Chemistry
IS - C
ER -