6533b7d0fe1ef96bd125a247
RESEARCH PRODUCT
An MO study of neutral C8 high-symmetry clusters
Tommi NyrönenReijo Suontamosubject
ChemistryGeneral Physics and AstronomyStability (probability)Stationary pointSymmetry (physics)VibrationMaxima and minimaPlanarPotential energy surfacePhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsGround statedescription
Abstract Highly symmetric octacarbon clusters, i.e. a cube (O h ), a twisted cube (T d ), a tricyclic cage (C 3v ) and a planar (D 4h ) structure, were fully optimized at the HF, B3LYP and MP2(Full) levels of theory. These stationary points were shown to be local minima on the potential energy surface by frequency calculations. The stability of these clusters compared to the cyclic planar (C 4h ) ground state was found to be strongly dependent on the level of theory. MP2(Full) calculations suggest that cubic C 8 is a local minimum, its energy being 273 kJ/mol higher than the ground state. Structural parameters and fundamental vibrations are presented.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-12-01 | Chemical Physics Letters |