Use of statistical perturbation theory for computing solvent effects on molecular conformation: butane in water

1987 ◽  
Vol 91 (24) ◽  
pp. 6083-6085 ◽  
Author(s):  
William L. Jorgensen ◽  
J. Kathleen. Buckner
Keyword(s):  
Perturbation Theory ◽  
Solvent Effects ◽  
Molecular Conformation ◽  
Statistical Perturbation

On the Operator Formulation of the Polyatomic Molecule Partition Function

1983 ◽  
Vol 38 (2) ◽  
pp. 167-183 ◽  
Author(s):  
J. Bohmann ◽  
W. Witschel
Keyword(s):  
Perturbation Theory ◽  
Partition Function ◽  
Polyatomic Molecule ◽  
Perturbation Series ◽  
Numerical Calculations ◽  
Model Systems ◽  
Coriolis Coupling ◽  
Commuting Operators ◽  
Operator Form ◽  
Statistical Perturbation

Abstract The Nielsen Hamiltonian of the general polyatomic molecule including anharmonicity and its resonances, Coriolis-coupling and its resonances, and rotation-vibration interaction are treated by statistical perturbation theory in its operator form. By generating function methods and operator theorems, which are treated in an appendix, cumbersome calculations with non-commuting operators are avoided. The results for H2O and SO2 agree very well with accurate numerical calculations from the literature. Qualitative conclusions on the convergence of the perturbation series are drawn from the numerical calculations for model systems.

Intermolecular perturbation approach to specific solvent effects

1985 ◽  
Vol 63 (7) ◽  
pp. 1382-1385 ◽  
Author(s):  
Ottó B. Nagy
Keyword(s):  
Experimental Data ◽  
Perturbation Theory ◽  
Solvent Effect ◽  
Solvent Effects ◽  
Reaction Rate ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Perturbation Approach ◽  
Donor Ability ◽  
Second Order Perturbation Theory

One possible specific solvent effect, namely, the π-donor ability is considered in the light of simple intermolecular second order perturbation theory. By using the Polányi–Evans–Bell principle this theory predicts that increasing -π-donor ability of solvent should decrease the reaction rate. This prediction is fully borne out by experimental data observed for the solvent effect on 4 + 2 cycloaddition of tétracyanoethylène to anthracene.

THEORETICAL INVESTIGATIONS OF PROPERTIES OF HYDROGEN AND HELIUM MIXTURE BASED ON PERTURBATION THEORY

2012 ◽  
Vol 26 (15) ◽  
pp. 1250103 ◽  
Author(s):  
S. M. MOTEVALLI ◽  
M. R. PAHLAVANI ◽  
M. AZIMI
Keyword(s):  
Monte Carlo Simulation ◽  
Perturbation Theory ◽  
Yukawa Potential ◽  
Simulation Methods ◽  
Fluid Mixture ◽  
Helium Concentration ◽  
Theoretical Investigations ◽  
Helium Mixture ◽  
Double Yukawa Potential ◽  
Statistical Perturbation

In this paper, we have investigated thermodynamic parameters of hydrogen and helium fluid mixture with assistance of statistical perturbation theory. The results have been compared with existing theoretical and Monte Carlo simulation methods based. Moreover, the effects of density, temperature and helium concentration on equation of state (EOS) of this mixture have been considered. Likewise, since exp-6 potential has given better results in comparison with MC simulations in higher temperatures than double Yukawa potential and avoiding any vague speculation, comparison between effects of these potentials has been presented. The results further suggest that EOS in this place depends sensitively on the density, the potential function and concentration of each component.

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