6533b853fe1ef96bd12ad3df
RESEARCH PRODUCT
Ab initio calculations on the molecular structure of fluorocyanopolyynes
Gianfranco La Mannasubject
ChemistryAb initioCondensed Matter PhysicsBiochemistryMolecular physicsDipoleAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersSingle bondMoleculeRotational spectroscopyPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsSIESTA (computer program)Basis setdescription
Abstract The molecular structure of the first three members of the fluorocyanopolyynes was studied by ab initio Hartree-Fock calculations with a polarized double zeta basis set and at MP2 level with the same basis set. Alternating triple and single bonds were found; a theoretical estimate of rotational constants and dipole moments was performed and a comparison with the available experimental data was made. An analysis of the theoretical vibrational frequencies of the title compounds was carried out.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-04-01 | Journal of Molecular Structure: THEOCHEM |