نتایج جستجو برای: hückel model

تعداد نتایج: 2104715  

Journal: :Fluid Phase Equilibria 2022

The Debye-Hückel theory is probably the most widely used option for counting electrostatic forces in thermodynamic models. This work investigates effects of two important parameters – size ions and relative static permittivity solution. Three different activity coefficient models are analyzed compared 14 salt systems order to have a more complete picture capabilities limitations theory. three b...

Journal: :journal of physical & theoretical chemistry 2013
m. aghaie t. jalili

using the mixed solvents, (water +ethanol + propanol), the solubility of cdf2 was determined byevaporating method at 25° c. the results showed that the sollbility, s, of cdf2 decreases bydecreasing the dielectric constant of the mixed solvent .once the solubility of cdf2 was determined,the concentration solubility product, ksp(c)=4s3, was calculated .furthermore ,by estimating the meanactivity ...

Journal: :Bulletin of the Chemical Society of Japan 1936

Journal: :Journal of computational chemistry 2013
Patrick Bultinck Sofie Van Damme Andrés Cedillo

Bond Fukui functions and matrices are introduced for ab initio levels of theory using a Mulliken atoms in molecules model. It is shown how these indices may be obtained from first-order density matrix derivatives without need for going to second-order density matrices as in a previous work. The importance of taking into account the nonorthogonality of the basis in ab initio calculations is show...

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