Chemical binding and electron correlation in diatomic molecules as described by the FORS model and the FORS-IACC model |
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| Authors: | Michael W. Schmidt M. T. Brenda Lam Stephen T. Elbert Klaus Ruedenberg |
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| Affiliation: | (1) Ames Laboratory USDOE and Department of Chemistry Iowa State University, 50011 Ames, IA, USA;(2) Present address: Department of Chemistry, North Dakota State University, 58105 Fargo, ND;(3) Present address: Department of Chemistry, University of Ottawa, K1N 9B4 Ottawa, Ontario, Canada |
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| Abstract: | Using the model of the Full Optimized Reaction Space including the Intra-Atomic Correlation Correction, binding energies and other electronic properties have been calculated for several states of a number of diatomic molecules. In most cases this theoretical approach yields results agreeing with experimental values to within 0.2 eV. The investigation covers the molecules BH, CH, NH, OH, FH, N2, O2, F2. |
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| Keywords: | Electron correlation Atoms in molecules FORS/CASSGF Diatomic molecules Dissociation curves Spectra Dipole moments |
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