6533b839fe1ef96bd12a6ea3
RESEARCH PRODUCT
Theoretical studies of isomers of C 3 H 2 using a multiconfigurational approach
Björn O. RoosAnders BernhardssonMercedes RubioRoland LindhJonna Stålringsubject
Computational chemistryChemistryPhysics::Atomic and Molecular ClustersMoleculeElectronic structureSinglet statePhysics::Chemical PhysicsPhysical and Theoretical ChemistryAstrophysics::Galaxy AstrophysicsSpectral lineVibrational spectradescription
The C3H2 isomers are important molecules in interstellar space. An understanding of their electronic structure can contribute significantly to the interpretation of interstellar spectra. In a theoretical study of the C3H2 isomers a multiconfigurational treatment is of interest because many of the isomers are carbenes or diradicals. We present such an investigation of all possible C3H2 isomers. The most important features of their electronic and vibrational spectra are calculated. Earlier theoretical studies are reviewed and it is shown that the present study yields the same order of stability for the singlet and triplet states as most previous studies.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-11-06 | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |