6533b851fe1ef96bd12aa068
RESEARCH PRODUCT
Ab initio study of the C60+Na system
Stefano EvangelistiDaniel MaynauJ. Pitarch-ruizJ. Pitarch-ruizsubject
Atomic orbitalLinear combination of atomic orbitalsChemistryExcited stateBinding energyAb initioIonic bondingMolecular orbitalComplete active spacePhysical and Theoretical ChemistryAtomic physicsCondensed Matter PhysicsBiochemistrydescription
Abstract In this work we present the first CAS-CI calculation of the potential-electronic curves for the lowest states of the C 60 +Na system using a set of local orbitals. These orbitals permit to select a small active space describing the ionic interaction between the C 60 and the Na atom. A binding energy of about 3 eV has been found, a value substantially larger than previous theoretical results.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-07-01 | Journal of Molecular Structure: THEOCHEM |