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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. June 2003, Volume 2, Number 6, 358-374

Investigation of the Thermo- and Photo-Chemical Reactivity with Green's Function
Shigeyuki Aono
Internet Electron. J. Mol. Des. 2003, 2, 358-374

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Abstract:
A theoretical method for thermo- and photo-chemical reactivity is presented in terms of the Green's function. The results are rewritten by using a concept of effective interaction, which is intuitively appealing. As parameters for reactivity, the bond order is useful for a single-particle perturbation, and polarizability is useful for a couple of the single-particle interaction. Then the screening of the Coulomb potential is investigated by polarizability. Several examples are shown. The modified electron-electron coupling between levels active for photo-irradiation is likely to be attractive.

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