Add to ORKGMRCI (configuration interaction) calculations were used to examine possible pathways for the O{sub 2} + CCH reaction. The H{sub 2} + CN potential surface was examined. An initial survey was made of the HCl + CN potential energy surface at a low level of theory
Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterTh...
Author Institution: Department of Chemistry and The Center for Chemical Physics, University of Flori...
Multireference configuration interaction (MRD-CI) methods are used to calculate ground state potenti...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
Extensive ab initio calculations have been performed to determine the energy, geometry and vibration...
We report ab initio calculations at the MRCI+Q/CBS level of theory for the 3 A ″ and 3 A′ electronic...
A new five-dimensional potential energy surface is calculated at the coupled-cluster CCSD(T) level o...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
A global many-body expansion potential energy surface is reported for the electronic ground state of...
Author Institution: Department of Chemistry, The Ohio State University; Chemistry Division, Argonne ...
Large-scale multireference configuration interaction calculations in a double·t·type AO basis includ...
International audienceIn recent theoretical studies on the H2/Cu system [1] it has been shown that t...
Author Institution: Department of Chemistry, Faculty of Science, Ochanomizu University; Department o...
Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterTh...
Author Institution: Department of Chemistry and The Center for Chemical Physics, University of Flori...
Multireference configuration interaction (MRD-CI) methods are used to calculate ground state potenti...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
Extensive ab initio calculations have been performed to determine the energy, geometry and vibration...
We report ab initio calculations at the MRCI+Q/CBS level of theory for the 3 A ″ and 3 A′ electronic...
A new five-dimensional potential energy surface is calculated at the coupled-cluster CCSD(T) level o...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
International audienceA new five-dimensional potential energy surface is calculated at the coupled-c...
A global many-body expansion potential energy surface is reported for the electronic ground state of...
Author Institution: Department of Chemistry, The Ohio State University; Chemistry Division, Argonne ...
Large-scale multireference configuration interaction calculations in a double·t·type AO basis includ...
International audienceIn recent theoretical studies on the H2/Cu system [1] it has been shown that t...
Author Institution: Department of Chemistry, Faculty of Science, Ochanomizu University; Department o...
Author Institution: Argonne National Laboratory; Department of Chemistry, University of ManchesterTh...
Author Institution: Department of Chemistry and The Center for Chemical Physics, University of Flori...
Multireference configuration interaction (MRD-CI) methods are used to calculate ground state potenti...