The structure of the MCD and absorption spectra of C60 in the region of ⋍ 600 nm is discussed in terms of vibronic activity induced by t1u and h1 modes in the of T1g singlet of lowest energy. Vibronic calculations in the orbital following approach show that t1u vibrations are responsible for the negative while hu for the positive A terms of the MCD spectrum. The assignment of the absorption spectrum is proposed in relation with the MCD results.
Vibronic interactions in the lowest excited singlet state of C60 / G.Marconi;P.Salvi;P.Procacci. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 294:(1993), pp. 57-60.
Vibronic interactions in the lowest excited singlet state of C60
SALVI, PIER REMIGIO;PROCACCI, PIERO
1993
Abstract
The structure of the MCD and absorption spectra of C60 in the region of ⋍ 600 nm is discussed in terms of vibronic activity induced by t1u and h1 modes in the of T1g singlet of lowest energy. Vibronic calculations in the orbital following approach show that t1u vibrations are responsible for the negative while hu for the positive A terms of the MCD spectrum. The assignment of the absorption spectrum is proposed in relation with the MCD results.
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