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A theoretical study of the electronic spectrum of biphenyl

✍ Scribed by Mercedes Rubio; Manuela Merchán; Enrique Ortí; Björn O. Roos

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
753 KB
Volume
234
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic spectrum of biphenyl in the energy range up to 6.0 eV has been studied using multiconfigurational secondorder perturbation theory (CASPT2) and a basis set of ANO type, including polarization functions on all carbon atoms. The calculated spectrum gives conclusive assignments to all valence excited singlet states and the low-lying triplet states. The change of the torsional angle between the two benzene rings in the different excited states is shown to be of considerable importance and explains the different excitation energies observed in the gas phase as compared to solution or crystalline biphenyl at low temperatures. The intense transition to the 1 IB1u state is mostly affected. The first Rydberg transition (3s)

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