Accession Number:

AD1051634

Title:

Proof of Concept for Efficient Application of Quantum Chemical Techniques to Model Enviromental Mercury Depletion Reactions Through Transition State Theory

Descriptive Note:

Technical Report,01 Sep 2016,31 May 2017

Corporate Author:

Jackson State University Jackson United States

Personal Author(s):

Report Date:

2018-01-02

Pagination or Media Count:

9.0

Abstract:

The Proof of Concept for Efficient Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions Through Transition State Theory project focuses on the study of the atmospheric reactions of mercury through modeling of atmospheric mercury depletion processes. The careful literature search of AMD suggests that unlike in the gas-phase, the mercury in the upper atmosphere exists mostly as soluble mercuric ion Hg2aq and the reactivity of solvated mercuric ion affect significantly the atmospheric speciation of mercury. The reactivity of mercuric ion towards different halide ions was explored through electronic structure calculations combined with the calculation of Gibbs free energy of formation in aqueous solution using DFT level of theory. A reasonable estimation of these thermochemical quantities is important as they could be subsequently used to compute the kinetics of several such reactions in aqueous medium.

Subject Categories:

  • Atmospheric Physics
  • Physical Chemistry
  • Operations Research
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE