Academic Journal
The triplet wave function of C60 from W-band electron nuclear double resonance spectroscopy
| العنوان: | The triplet wave function of C60 from W-band electron nuclear double resonance spectroscopy |
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| المؤلفون: | Dauw, X. L. R., van den Berg, G. J. B., van den Heuvel, D. J., Poluektov, O. G., Groenen, E. J. J. |
| المصدر: | The Journal of Chemical Physics ; volume 112, issue 16, page 7102-7110 ; ISSN 0021-9606 1089-7690 |
| بيانات النشر: | AIP Publishing |
| سنة النشر: | 2000 |
| الوصف: | Electron-nuclear double resonance spectra at 95 GHz and electron-spin-echo envelope-modulation spectra at 9.5 GHz are reported for a frozen solution of fully C13 enriched C60 molecules in their photoexcited triplet state. Analysis of these data reveals that the triplet wave function is largely localized on a part of the molecule. Upon excitation, the C60 molecule adopts a structure of D5d symmetry with four symmetry inequivalent carbon atoms. The equator atoms each carry 3.8% of the spin density and the atoms next to the equator 1.1%, together accounting for 98% of the total spin density. These π-spin densities make the hyperfine interaction mainly anisotropic. A slight s-spin density on the equator atoms adds a sizable isotropic hyperfine coupling. The triplet wave function is calculated quantum-chemically and compared with the observed spin-density distribution. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1063/1.481305 |
| الاتاحة: | http://dx.doi.org/10.1063/1.481305 https://pubs.aip.org/aip/jcp/article-pdf/112/16/7102/19107969/7102_1_online.pdf |
| رقم الانضمام: | edsbas.A2D6E052 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1063/1.481305 |
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