6533b7dcfe1ef96bd12728e2
RESEARCH PRODUCT
A semi-empirical extrapolation technique for atomic and molecular properties derived from correlated wavefunctions
Wilfried MeyerE.l. Mehlersubject
ChemistryElectron affinityExtrapolationGeneral Physics and AstronomyPhysical and Theoretical ChemistryAtomic physicsIonization energyWave functionBond-dissociation energydescription
Abstract A semi-empirical extrapolation technique is suggested for recovering the correlation defect remaining in atomic and molecular properties calculated from highly correlated wavefunctions. These procedures are applied to PNO-CEPA and PNO-IPPA calculations on F, F + , F − , and HF in order to obtain “exact” estimates of the ionization potential, electron affinity, and dissociation energy.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1976-02-01 | Chemical Physics Letters |