6533b7d7fe1ef96bd1268397

RESEARCH PRODUCT

The equilibrium structure of propadienylidene

John F. StantonJürgen Gauss

subject

Inorganic ChemistryElectronic correlationChemistryOrganic ChemistryPhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsAtomic physicsEquilibrium geometryPropadienylideneSpectroscopyForce field (chemistry)Analytical Chemistry

description

Abstract A coupled-cluster study of the equilibrium geometry of propadienylidene (C3H2) is presented. Deviations between a recently reported experimental re structure and those computed at the CCSD(T)/cc-pVQZ and CCSD(T)/cc-pCVQZ levels are larger than expected. A closer analysis reveals that this discrepancy is due to inaccuracies in the cubic force field that was used to correct the measured rotational constants for vibrational effects. A satisfactory agreement between theory and experiment is obtained if the vibrational effects on the rotational constants are computed from harmonic and cubic force fields determined at either the CCSD(T)/cc-pVTZ and CCSD(T)/cc-pCVTZ levels. Revised values for the “experimental” re structure of propadienylidene are also given.

yearjournalcountryeditionlanguage
1999-08-01Journal of Molecular Structure
https://doi.org/10.1016/s0022-2860(99)00084-8