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A multireference perturbation theory study on the vertical electronic spectrum of thiophene

✍ Scribed by Mariachiara Pastore; Celestino Angeli; Renzo Cimiraglia

Book ID
105886028
Publisher
Springer
Year
2007
Tongue
English
Weight
227 KB
Volume
118
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

A theoretical study of the electronic sp
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The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended AN0 basis sets. The calculations comprise four singlet valence excited states and the 3s3p3d Rydberg series. The lowest triplet states were included and some n-n\* and n-ti st

Theoretical study on the vertical electr
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## Abstract __Ab initio__ self‐consistent‐field (SCF) and configuration interaction (CI) calculations on the ground and excited states of carbonyl fluoride (F~2~CO) were carried out at its experimental ground‐state equilibrium geometry. Vertical transition energies deduced from the CI results provi