Prev. Article Next Article Table of Contents

Article

Theoretical Thermodynamics and the Nature of Interactions of the Quasi-Binary NaCl−SnCl₂ System

Julia Saloni,^† Szczepan Roszak,^†^‡ Miroslaw Miller,^§ and Jerzy Leszczynski*^†

Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217, Institute of Physical and Theoretical Chemistry and Chemical Department, Wroclaw University of Technology, Wybrzee Wyspiaskiego 27, 50370 Wroclaw, Poland

J. Phys. Chem. A, 2006, 110 (45), pp 12535–12539

DOI: 10.1021/jp065180z

Publication Date (Web): October 24, 2006

†

Jackson State University.

‡

Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology.

Chemical Department, Wroclaw University of Technology.

Corresponding author. E-Mail: jerzy@ccmsi.us or jerzy.r.leszczynski@jsum.edu.

Abstract

The formation of NaSnX₃ (X = halogen) influences the sodium concentration in metal halide lamps making the thermodynamics of such reactions critical for technological developments. Theoretical predictions of the structure and vibrational properties of the quasi-binary NaCl−SnCl₂ system lead to thermodynamical data determined through the third law evaluation. Ab initio enthalpy and entropy of dissociation of NaSnCl₃ also is reported. Additionally, insight into the nature of chemical bonding is provided by electron population analysis and the interaction energy decomposition scheme.

View: Full Text HTML | Hi-Res PDF