Comparison of Ground and Triplet State Geometries of Malonaldehyde
Document Type
Article
Journal/Book Title
International Journal of Quantum Chemistry
Publication Date
10-1993
Publisher
Wiley-Blackwell
Volume
48
Issue
27
First Page
419
Last Page
429
Abstract
The geometries of the ground and first triplet excited state of malonaldehyde are compared for two distinct configurations of the molecule. The first represents the equilibrium geometry and the second structure corresponds to the transition state for the interamolecular hydrogen transfer. The ground state computations utilize both self-consistent field and Moller–Plesset second-order perturbation theory. The excited state computations employ several different theoretical methods; unrestricted Hartree–Fock (UHF), unrestricted second-order Moller–Plesset perturbation theory (UMP2), CI Singles (CIS), and complete active space self-consistent field (CAS). The geometric parameters obtained for the two configurations are contrasted in both the ground and excited state. The structural differences are related to the extent of hydrogen bonding present, which is compared to the calculated proton transfer barrier.
Recommended Citation
Comparison of Ground and Triplet State Geometries of Malonaldehyde K. Luth, S. Scheiner Int. J. Quantum Chem. 1993 48, Issue S27, 419-429.
Comments
http://onlinelibrary.wiley.com/doi/10.1002/qua.560480842/abstract
Publisher PDF is available for download through the link above.
Published by Wiley-Blackwell in International Journal of Quantum Chemistry