TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION-Reference-Cited by-同舟云学术

TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION

Published:2013-06 Issue:04 Volume:12 Page:1350026
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

BUCHOWIECKI MARCIN¹

Affiliation:

1. Institute of Physics, University of Szczecin, Wielkopolska 15, Szczecin, 70-451, Poland

Abstract

The thermodynamic integration/path integral Monte Carlo (TI/PIMC) method of calculating the temperature dependence of the equilibrium constant quantum mechanically is applied to O + HCl ⇌ OH + Cl reaction. The method is based upon PIMC simulations for energies of the reactants and the products and subsequently on thermodynamic integration for the ratios of partition functions. PIMC calculations are performed with the primitive approximation (PA) and the Takahashi–Imada approximation (TIA).

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633613500260

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