ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Open-shell single-determinantal calculations are reported here for the molecular species H2, Li2+, N2, O2 (triplet), O22-;, O2-, O22+, O2+, and F2; corresponding closed-shell calculations are reported for the species H2, N2, O2 (singlet), O22-, O22+, and F2. The floating spherical Gaussian orbital (FSGO) method was employed. The calculated trend in bond lengths of isonucleic diatomic molecules is in agreement with experiment. For heteronucleic diatomic molecules, however, the experimental trend in bond lengths is not obtained; in this connection, the effect of lone pairs on bond length is discussed. The dissociation energies of H2 and Li2+ are evaluated. The energy gap between the triplet and singlet states of the oxygen molecule is calculated to be 8.96 eV compared to the experimental value of 4.54 eV.
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180302
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