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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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