DIABATIC REACTIONS
نویسندگان
چکیده
منابع مشابه
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.
While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same wide range of observed spectroscopic and kinetic properties. The cause of this is identified as the fundamentally different orbital configurations involved: charge-transfer phenomena involve ...
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A point charge interacting with a dipole (either induced or permanent) constitutes a completely integrable dynamical subsystem characterized by three first integrals of the motion (E, p(phi), and either l(2) or a Hamilton-Jacobi separation constant beta). An ion-molecule reaction (capture or fragmentation) can be seen as an interaction between such a subsystem and a bath of oscillators. This in...
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A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap) is accurately assessed within ground-state density-functional theory via a n...
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Three dimensional fields of radiative heating and cooling rates have been calculated from satellite observations of temperature, ozone and water vapour distributions in the stratosphere between November 1978 and May 1979. Error analysis shows that these fields are accurate to within <20% over the entire stratosphere. Zonal-mean cross-sections are broadly similar to other recent calculations. Ne...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1958
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v58-008