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Related Concept Videos

Thermodynamics: Activity Coefficient01:24

Thermodynamics: Activity Coefficient

Activity is the measure of the effective concentration of the species in solution. It can be expressed as the product of the molar concentration of the species and its activity coefficient. The activity coefficient is a dimensionless quantity and depends on the total ionic strength of the solution.
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
Thermodynamics: Chemical Potential and Activity01:10

Thermodynamics: Chemical Potential and Activity

The effective concentration of a species in a solution can be expressed precisely in terms of its activity. Activity considers the effect of electrolytes present in the vicinity of the species of interest and depends on the ionic strength of the solution. The activity of a species is expressed as the product of molar concentration and the activity coefficient of the species.
The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
Thermochemical Equations02:55

Thermochemical Equations

For a chemical reaction (the system) carried out at constant pressure – with the only work done caused by expansion or contraction – the enthalpy of reaction (also called the heat of reaction, ΔHrxn) is equal to the heat exchanged with the surroundings (qp).
Thermodynamic Processes01:25

Thermodynamic Processes

A thermodynamic process is a path through a sequence of states that takes a system from an initial state to a final state. In a cyclic process, the system returns to its initial state, so the changes in state properties and state functions (ΔT, Δp, ΔV, ΔU, ΔH) over one complete cycle are zero. However, heat and work transfers can still occur during the cycle, and the net heat and net work over the cycle need not be zero.A reversible process occurs when the system is infinitesimally close to...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Computational s-block thermochemistry with the correlation consistent composite approach.

Nathan J DeYonker1, Dustin S Ho, Angela K Wilson

  • 1Center for Advanced Scientific Computing and Modeling, Department of Chemistry, University of North Texas, Denton, Texas 76203-5070, USA.

The Journal of Physical Chemistry. A
|October 5, 2007
PubMed
Summary

The correlation consistent composite approach (ccCA) accurately calculates enthalpies of formation for s-block molecules. This computational chemistry method shows improved accuracy over G3/G3B for these systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Thermochemistry

Background:

  • The correlation consistent composite approach (ccCA) is known for accurate gas-phase enthalpy of formation calculations of metal oxides and hydroxides.
  • Existing widely used model chemistries can exhibit significant errors (up to 90 kcal mol-1) in calculating enthalpies of formation for these species.
  • S-block elements present unique challenges in computational thermochemistry due to their electronic structures and bonding characteristics.

Purpose of the Study:

  • To apply the ccCA model chemistry to a broader set of 42 s-block molecules.
  • To compare the accuracy of ccCA-computed enthalpies of formation (DeltaHf) against G3 and G3B model chemistries.
  • To evaluate ccCA's performance for diverse s-block systems, including water complexes and ionic clusters.

Main Methods:

  • Application of the correlation consistent composite approach (ccCA) to 42 s-block molecules.
  • Calculation of gas-phase enthalpies of formation (DeltaHf) using ccCA.
  • Comparison of ccCA results with those obtained from G3 and G3B model chemistries.

Main Results:

  • ccCA achieved a mean absolute deviation (MAD) of 2.2 kcal mol-1 for the enthalpies of formation of the studied s-block compounds.
  • G3 and G3B model chemistries showed slightly higher MADs of 2.7 and 2.6 kcal mol-1, respectively, with noted issues in metal-oxygen and Be-containing systems.
  • The largest ccCA computation to date was performed on Be(acac)2, demonstrating the method's scalability.

Conclusions:

  • ccCA demonstrates superior accuracy for calculating enthalpies of formation in s-block molecules compared to G3 and G3B.
  • The MAD of ccCA is comparable to experimental uncertainties for s-block complexes, validating its utility.
  • Discrepancies between computed and experimental values for specific molecules like (LiCl)3, NaCN, and MgF highlight opportunities for future experimental and theoretical investigations.