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• W2085177582 startingPage "4349" @default.
• W2085177582 abstract "In this paper, the vibronic coupling calculation in the π-electron framework has been carried out for 〈B2u‖?′vc‖E1u〉, 〈A1g‖?′vc‖B2u〉, and 〈B1u‖?′vc‖E1u〉 of benzene by using the so-called linear displacement method. Our method differs from that of Liehr’s by the fact that in our calculation all multicenter integrals have been evaluated exactly. The vibronic coupling matrix elements obtained have then been applied to calculate the magnetic rotational strengths and dipole strengths of symmetry-forbidden transitions 1A1g→1B1u and 1A1g→1B2u and the electronic matrix elements involved in radiationless transitions. It is well known that the 1A1g→1B2u transition is symmetry-forbidden in MCD and uv spectra and becomes allowed through the mixing of both B1u and B2u states with the E1u state through the E2g modes of vibration. We have developed a method for determining the dipole strengths and magnetic rotational strengths associated with each individual E2g promoting mode from the experimental MCD and uv spectra. Theoretical and experimental results are compared." @default.
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• W2085177582 date "1977-05-15" @default.
• W2085177582 modified "2023-09-24" @default.
• W2085177582 title "A theoretical investigation of symmetry‐forbidden transitions in magnetic circular dichroism and electronic spectra of benzene" @default.
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• W2085177582 doi "https://doi.org/10.1063/1.433727" @default.
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