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# OBSERVATION OF MAGNETIC VIBRATIONAL CIRCULAR DICHROISM OF $C_{60}$ IN THE 1430 AND $1183 cm^{-1} t_{1u}$ MODES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18577

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 Title: OBSERVATION OF MAGNETIC VIBRATIONAL CIRCULAR DICHROISM OF $C_{60}$ IN THE 1430 AND $1183 cm^{-1} t_{1u}$ MODES Creators: Tam, C. N.; Wang, B.; Keiderling, T. A. Issue Date: 1993 Abstract: The Magnetic vibrational circular dichorism spectra (MVCD) of C$60$ fullerene in solution will be presented for $t_{1u}$-symmetry fundamental vibrations at 1430 and $1183 cm^{-1}$. Two MVCD A-terms of opposite sign $(A_{1}/D_{0} = -3.8$ and $1.1 \times 10^{-4}$, respectively) which are similar in magnitude to that of benzene are $observed.^{1}$ According to the single excited-state vibronic coupling model and using the two lowest-energy $^{1}T_{1u}$ excited electronic states, the sign of one of the MVCD bands is correctly predicted while the magnitudes of both bands are underestimated. Recent theoretical predictions for the electronic MCD of $C_{60}$ based on extended Cl calculations at the CNDO level predict oppositely signed MCD A-terms for the two low energy $^{1}A_{g}$ to $^{1}T_{1u}$ electronic $transitions.^{2}$ If correct, these variations could explain the observed C$60$ MVCD sign patterns. URI: http://hdl.handle.net/1811/18577 Other Identifiers: 1993-RH-5