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Method for determining the first excited “hole” state in radicals


A technique is presented for determining th eexcited “hole” state in radicals using the approximation of an (N − 3)-electron, quenched molecular shell. Results are given on the equilibrium geometry and the transition energies in emission and absorption for the radicals SiH, CH, CN, NH2, and PH2 with the CNDO approximation. The equilibrium geometry of the radicals in the excited state corresponds well with the experimental results. A qualitative correlation for the calculated and experimental values of the transition energies is obtained.

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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 65–69, July, 1986.

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Cheglokov, E.I., Kirillova, E.N. Method for determining the first excited “hole” state in radicals. Soviet Physics Journal 29, 557–561 (1986).

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  • Excited State
  • Transition Energy
  • Equilibrium Geometry
  • Qualitative Correlation
  • Molecular Shell