Calculation of the magnetic hyperfine interaction in the E and X states of iodine with the separated-atom theory - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics Année : 1984

Calculation of the magnetic hyperfine interaction in the E and X states of iodine with the separated-atom theory

Résumé

Using the separated-atom representation of a molecular state, simple analytic calculations of the magnetic hyperfine interaction in the E and X states of I2 are given. The value of the magnetic hyperfine constant C in the ion-pair state E was found to be strongly dependent on the assumed dissociation asymptote for this state. Comparison with the experimental result clearly shows the correlation of the E state to the 3P2 state of I+. In the ground state X our predicted value for the C constant in the v″=83 level, C83=51 kHz is in good agreement with the measured value C83=59±5 kHz. Thus, the separated-atom theory provides a simple way of evaluating the hyperfine structure of molecular states with respect to their dissociation limits, giving an excellent test of their atomic origin.
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hal-01118081 , version 1 (18-02-2015)

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J. P. Pique, R. Bacis, M. Broyer, S. Churassy, J. B. Koffend. Calculation of the magnetic hyperfine interaction in the E and X states of iodine with the separated-atom theory. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1984, 80 (4), pp.1390-1393. ⟨10.1063/1.446888⟩. ⟨hal-01118081⟩
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