Theoretical study of the electron affinities of Cu, Cu2, and Cu3
- 15 January 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (2) , 1041-1045
- https://doi.org/10.1063/1.454272
Abstract
Modified coupled pair functional (MCPF) calculations are shown to yield the electron affinities of Cu, Cu2, and Cu3 to nearly equal accuracy. The structural results for Cu−3, together with the experimental negative ion photoelectron results, show conclusively that Cu−3 is linear in its (1Σ+g) ground state. The weak feature in the Cu−3 photoelectron spectrum at an electron binding energy of 1.5 eV is due to ionization from the 3A’2 (equilateral triangle) excited state of Cu−3.Keywords
This publication has 17 references indexed in Scilit:
- Photoelectron spectroscopy of mass-selected metal cluster anions. I. Cu−n, n=1–10The Journal of Chemical Physics, 1987
- The potential energy surface of the jahn-teller-distorted 2E' ground state of copper trimerChemical Physics Letters, 1986
- A modified coupled pair functional approachThe Journal of Chemical Physics, 1986
- The importance of diffuse f functions for transition metalsThe Journal of Chemical Physics, 1986
- On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X3 Jahn–Teller systemsThe Journal of Chemical Physics, 1985
- Electronic structure and bonding in the ground state of Cu2Chemical Physics Letters, 1985
- The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functionalThe Journal of Chemical Physics, 1985
- On the electron affinity of Cu atomChemical Physics Letters, 1984
- On the nature of the bonding in Cu2The Journal of Chemical Physics, 1982
- RKRV curves, r-centroids and Franck-Condon factors for bands of the 63Cu2 moleculeJournal of Quantitative Spectroscopy and Radiative Transfer, 1971