0000000000563843

AUTHOR

Lea Thøgersen

showing 2 related works from this author

The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Physics::Computational PhysicsPhysicsNuclear TheoryBiochemistryQuantum chemistryComputer Science ApplicationsComputational MathematicsComputational chemistryAb initio quantum chemistry methodsQuantum mechanicsMolecular electronic structurePhysics::Atomic and Molecular ClustersMaterials ChemistryPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWiley Interdisciplinary Reviews: Computational Molecular Science
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Equilibrium Geometry of the Ethynyl (CCH) Radical

2004

The equilibrium geometry of the ethynyl (CCH) radical has been obtained using the results of high-level quantum chemical calculations and the available experimental data. In a purely quantum chemical approach, the best theoretical estimates (1.208 A for r C C and 1.061-1.063 A for r C H ) have been obtained from CCSD-(T), CCSDT, MR-AQCC, and full CI calculations with basis sets up to core-polarized pentuple-zeta quality. In a mixed theoretical-experimental approach, empirical equilibrium geometrical parameters (1.207 A for r C C and 1.069 A for r C H ) have been obtained from a least-squares fit to the experimental rotational constants of four isotopomers of CCH which have been corrected fo…

Quantum chemicalChemistryComputational chemistryThermodynamicsPhysical and Theoretical ChemistryEquilibrium geometryIsotopomers
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