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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Active thermochemical tables: water and water dimer
1Chemical Sciences and Engineering Division, Argonne National Laboratory , Argonne, Illinois 60439, United States, and Computation Institute, University of Chicago , Chicago, Illinois 60637, United States.
The Journal of Physical Chemistry. A
|July 10, 2013
Summary
A new water dimer partition function improves accuracy for thermochemical calculations. This enables precise determination of water dimer formation enthalpies and bond dissociation energies, crucial for understanding water
Area of Science:
- Physical Chemistry
- Chemical Thermodynamics
- Computational Chemistry
Background:
- Accurate thermochemical data for water dimer is essential for understanding hydrogen bonding.
- Existing partition functions for water dimer have limitations in accuracy and temperature range.
Purpose of the Study:
- To develop a novel, highly accurate partition function for water dimer.
- To refine thermochemical properties of water dimer using the Active Thermochemical Tables (ATcT) approach.
- To provide comprehensive thermochemical data for water monomer and dimer across various phases and temperatures.
Main Methods:
- Developed a new partition function for water dimer by integrating equations of state for real water phases.
- Applied the Active Thermochemical Tables (ATcT) approach to experimental and theoretical data.
- Calculated enthalpies of formation, bond dissociation enthalpies, and energies for water dimer and monomer.
Main Results:
- The new partition function significantly enhances accuracy compared to previous models.
- Accurate enthalpies of formation for water dimer were determined at 298.15 K and 0 K.
- Precise bond dissociation enthalpy and energy for water dimer were calculated, showing excellent agreement with experimental and theoretical values.
Conclusions:
- The developed partition function provides a robust tool for accurate thermochemical calculations of water dimer.
- This work enables precise computation of equilibria between water monomer and dimer.
- Comprehensive thermochemical property tabulations for water monomer, dimer, and condensed phases are now available.
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