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RESEARCH PRODUCT
Dissociation energies within selected configuration interaction and perturbation theory
Alfredo Sánchez De MerásInmaculada García-cuestaLuis Serrano-andrésIgnacio Nebot-gilsubject
chemistry.chemical_classificationElectronic correlationConfiguration interactionCondensed Matter PhysicsBiochemistryBond-dissociation energyDiatomic moleculeMolecular physicsDissociation (chemistry)chemistryComputational chemistryMoleculePhysical and Theoretical ChemistryInorganic compoundExcitationdescription
Abstract Selected configuration interaction (CI) calculations and second-order perturbational theory are used to truncate systematically multireference single and double excitation CI (MRCI) expansions in the calculation of the bond dissociation energies of several systems like the single-bonded LiF molecule or the multiple-bonded N2, NO and O2 diatomic systems. The method is extended to compute the CH bond dissociation energy ofethene C2H4. It is shown how the proposed scheme (perturbation-selected MRCI (MRCI-PS)) is able to reproduce the accuracy of complete MRCI expansions with only a small number of configurations variationally evaluated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Journal of Molecular Structure: THEOCHEM |