Accurate numerical orbital MBPT/CC study of the electron affinity of fluorine and the dissociation energy of hydrogen fluoride
- 15 June 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 84 (12) , 6837-6839
- https://doi.org/10.1063/1.450688
Abstract
The classic problem of the dissociation energy of FH and the electron affinity of F have been studied using our recent proposed numerical orbital coupled‐cluster (CC) method. With 105 orbitals, 96.6% of the correlation energy of FH is obtained, and exact agreement with the experimental dissociation energy. Similarly, the electron affinity of F is found to be 3.37 eV compared to an experimental value of 3.399 eV.Keywords
This publication has 27 references indexed in Scilit:
- Theoretical studies of the energetics of the abstraction and exchange reactions in H + HX, with X = F-IThe Journal of Physical Chemistry, 1984
- Numerical multiconfiguration self-consistent-field calculations on the first excited state of lithium hydride anion (LiH-)The Journal of Physical Chemistry, 1984
- Numerical perturbation calculations for diatomic moleculesFaraday Symposia of the Chemical Society, 1984
- Complete-active-space self-consistent-field and contracted configuration-interaction study of the electron correlation in Ne,,, and FPhysical Review A, 1982
- Some researches into problems of molecular structure and chemical reactivityThe Journal of Physical Chemistry, 1981
- Molecular Applications of Coupled Cluster and Many-Body Perturbation MethodsPhysica Scripta, 1980
- Configuration-interaction study of atoms. II. Electron affinities of B, C, N, O, and FPhysical Review A, 1974
- Studies in Configuration Interaction: The First-Row Diatomic HydridesPhysical Review B, 1969
- Atomic Bethe‐Goldstone EquationsAdvances in Chemical Physics, 1969
- Atomic Negative IonsPhysical Review B, 1964