Electron binding energies of linear C3, C5, C7, and C9 clusters
- 1 May 1994
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (9) , 6614-6619
- https://doi.org/10.1063/1.467071
Abstract
Electron propagator calculations are performed on the vertical ionization energies and electron affinities of linear C3, C5, C7, and C9 clusters with a variety of correlation approximations and basis sets. Estimates of adiabatic electron affinities are made as well, and are in excellent agreement with experiment. A bound, excited state of C−9 has been found. Correlation effects are large for the electron affinity calculations and for many vertical ionization energies. The Koopmans description of final states is valid for the Feynman–Dyson amplitudes, but for many cationic states there is considerable shakeup character.Keywords
This publication has 20 references indexed in Scilit:
- Electron propagator calculations on the electron affinity of C5Chemical Physics Letters, 1993
- Improved electron propagator methods: An investigation of C4, C−4, and C+4The Journal of Chemical Physics, 1993
- Vectorizable algorithm for green function and many‐body perturbation methodsJournal of Computational Chemistry, 1993
- Electron propagator calculations on the adiabatic electron binding energies of C3The Journal of Chemical Physics, 1992
- Metastable optical excitations of linear C−5Chemical Physics Letters, 1991
- Theoretical study of C3, C−3 and C+3Chemical Physics Letters, 1990
- Carbon molecules, ions, and clustersChemical Reviews, 1989
- Theoretical study of the vertical electron affinity and ionization potentials of C3Chemical Physics, 1984
- Analysis and Evaluation of Ionization Potentials, Electron Affinities, and Excitation Energies by the Equations of Motion—Green's Function MethodAdvances in Chemical Physics, 1981
- Direct calculation of ionization energiesMolecular Physics, 1973