Thermodynamics of OHgX, XHgOH, XHgOCl, XHgOBr, and HOHgY Gaseous Oxidized Mercury Molecules from Isodesmic, Isogyric, and Atomization Work Reactions (X = Halogen, Y = OH, OCl, OBr)

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 123; no. 20; pp. 4452 - 4464
• Main Authors: Guzman, Francisco J, Bozzelli, Joseph
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 23.05.2019

Isogyric, isodesmic, and atomization reactions were used to determine the standard enthalpies of formation (ΔH° f) for a series of OHgX, XHgOH, XHgOCl, XHgOBr, and HOHgY molecules (X = halogen, Y = OH, OCl, OBr) from single-point CCSD­(T)/AVnZ//M06-2X/AVTZ (n = D, T, Q) energies extrapolated to the...