Improved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions†

2009 ◽  
Vol 113 (16) ◽  
pp. 4817-4827 ◽  
Author(s):  
Steven L. Mielke ◽  
Donald G. Truhlar
Keyword(s):  
Path Integral ◽  
Isotopic Fractionation ◽  
Chloride Ions ◽  
Feynman Path Integral ◽  
Free Energies ◽  
Feynman Path ◽  
Improved Methods

PATH INTEGRAL APPROACH TO A SINGLE POLYMER CHAIN WITH RANDOM MEDIA

2004 ◽  
Vol 18 (10n11) ◽  
pp. 1465-1478 ◽  
Author(s):  
CH. KUNSOMBAT ◽  
V. SA-YAKANIT
Keyword(s):  
Polymer Chain ◽  
Path Integral ◽  
Random Media ◽  
Feynman Path Integral ◽  
Feynman Path ◽  
Short Range Correlation ◽  
Range Correlation ◽  
End Distance ◽  
Non Local ◽  
The Mean

In this paper we consider the problem of a polymer chain in random media with finite correlation. We show that the mean square end-to-end distance of a polymer chain can be obtained using the Feynman path integral developed by Feynman for treating the polaron problem and successfuly applied to the theory of heavily doped semiconductor. We show that for short-range correlation or the white Gaussian model we derive the results obtained by Edwards and Muthukumar using the replica method and for long-range correlation we obtain the result of Yohannes Shiferaw and Yadin Y. Goldschimidt. The main idea of this paper is to generalize the model proposed by Edwards and Muthukumar for short-range correlation to finite correlation. Instead of using a replica method, we employ the Feynman path integral by modeling the polymer Hamiltonian as a model of non-local quadratic trial Hamiltonian. This non-local trial Hamiltonian is essential as it will reflect the translation invariant of the original Hamiltonian. The calculation is proceeded by considering the differences between the polymer propagator and the trial propagator as the first cumulant approximation. The variational principle is used to find the optimal values of the variational parameters and the mean square end-to-end distance is obtained. Several asymptotic limits are considered and a comparison between this approaches and replica approach will be discussed.

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