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VIBRONIC MAGNETIC ROTATIONAL STRENGTHS IN THE $^{1}B_{2u}$ STATE OF BENZENE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/16389

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Title: VIBRONIC MAGNETIC ROTATIONAL STRENGTHS IN THE $^{1}B_{2u}$ STATE OF BENZENE
Creators: Rosenfield, Joan Samour; Moscowitz, Albert; Linder, R. E.
Issue Date: 1974
Abstract: Progressions of B terms in the magnetic circular dichroism (MCD) spectrum of the vibronical1y allowed 260 nm $^{1}A_{1g} \rightarrow ^{1}B_{2u}$ transition of benzene are assigned to $e_{2}$ g vibrationa1 modes. Experimental MCD spectra of benzene and benzene- $d_{6}$ in solution at room temperature and liquid nitrogen temperature are reported. Magnetic rotational strengths (B values) and oscillator strengths associated with each of the four e2g vibrations in benzene and benzene-$d_{6}$ have been calculated by two different methods, a perturbation treatment Involving the $\pi$ electrons only and a CNDO/S-CI calculation for a geometry in which the nuclei are distorted along a normal coordinate. The results of the two calculations agree reasonably well with each other and with experiment. Two terms that dominate the magnetic rotational strengths are identified.
URI: http://hdl.handle.net/1811/16389
Other Identifiers: 1974-RH-3
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