6533b829fe1ef96bd12896be
RESEARCH PRODUCT
Comparison of various CI treatments for the description of potential curves for the lowest three states of O2
Robert J. BuenkerSigrid D. Peyerimhoffsubject
Bonding processCrystallographyMaterials scienceBinding energyPotential curvesAb initioGeneral Physics and AstronomyThermodynamicsPhysical and Theoretical Chemistrydescription
Abstract Various ab initio CI treatments are reported for the 3 Σ − g , 1 Δ g and 1 Σ + g states of O 2 with particular emphasis on the agreement obtained between calculated and experimental results for binding energies and bond distances of these species and also for transition energies between them. The utility of off-center s and p gaussians in describing the bonding process is stressed and the possibility of optimizing the configurations used in the calculations at each internuclear distance is considered.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1972-10-01 | Chemical Physics Letters |