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RESEARCH PRODUCT
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
Stefano EvangelistiJ. Pitarch-ruizJ. Pitarch-ruizDaniel Maynausubject
ChemistryMolecular orbital theoryLocalized molecular orbitalsCondensed Matter PhysicsAtomic and Molecular Physics and OpticsSlater-type orbitalLinear combination of atomic orbitalsMolecular orbitalValence bond theoryComplete active spacePhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsNatural bond orbitaldescription
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendials, and polyenones where the π* (CO) orbital interacts with the rest of the π system. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-09-11 | International Journal of Quantum Chemistry |