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The mechanism of solvolysis of methyl perchlorate in hydroxylic solvents: calculation of the cavity terms

✍ Scribed by Michael H. Abraham; Asadollah Nasehzadeh; Joaquim J. Moura Ramos

Book ID
104241676
Publisher
Elsevier Science
Year
1981
Tongue
French
Weight
193 KB
Volume
22
Category
Article
ISSN
0040-4039

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## Abstract We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the Poisson‐Boltzmann equations into the density functional calculation. The calculations are carri