The importance of diffuse f functions for transition metals
- 15 April 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 84 (8) , 4485-4488
- https://doi.org/10.1063/1.450021
Abstract
The importance of a diffuse f function for determining the dissociation energy (De) of Cu2 and the 3F–3D energy separation in Ni atom is investigated. It is found that the diffuse f contributes at most 0.05 eV to the De of Cu2 when added to a basis containing tight f functions and a flexibly contracted d basis. The diffuse f function is found to decrease the 3F–3D separation in Ni, but by substantially less than the tight f functions.Keywords
This publication has 18 references indexed in Scilit:
- On correlation treatments of the nickel atomChemical Physics Letters, 1985
- Unlinked cluster and relativistic contributions to the bonding in Cu2Chemical Physics Letters, 1985
- Electronic structure and bonding in the ground state of Cu2Chemical Physics Letters, 1985
- The importance of f functions and 3d electron correlation effects in the bonding in diatomic copper (Cu2)The Journal of Physical Chemistry, 1985
- On the electron affinity of Cu atomChemical Physics Letters, 1984
- On the nature of the bonding in Cu2—an ab initio viewpointThe Journal of Chemical Physics, 1983
- On the nature of the bonding in Cu2The Journal of Chemical Physics, 1982
- Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metalsThe Journal of Chemical Physics, 1981
- Configuration interaction calculations on the nitrogen moleculeInternational Journal of Quantum Chemistry, 1974
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970