Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Calculating the Equilibrium Constant02:46

Calculating the Equilibrium Constant

41.2K
The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
41.2K
Solubility Equilibria: Ionic Product of Water01:16

Solubility Equilibria: Ionic Product of Water

2.2K
Pure water is a weak electrolyte; only a small amount ionizes into hydrogen and hydroxide ions. At any given temperature, the concentration of undissociated water is almost constant, so the ionic product of water is the product of the hydrogen and hydroxide ion concentrations, denoted as Kw. The square root of Kw gives the individual ion concentrations.
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le...
2.2K
Water: A Bronsted-Lowry Acid and Base02:30

Water: A Bronsted-Lowry Acid and Base

43.0K
The reaction between a Brønsted-Lowry acid and water is called acid ionization. For example, when hydrogen fluoride dissolves in water and ionizes, protons are transferred from hydrogen fluoride molecules to water molecules, yielding hydronium ions and fluoride ions:
43.0K
Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

1.8K
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
1.8K
The Equilibrium Constant03:10

The Equilibrium Constant

46.4K
Consider the oxidation of sulfur dioxide:
46.4K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

7.3K
7.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Observation of the Low-Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces.

Angewandte Chemie (International ed. in English)·2019
Same author

Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

Journal of chemical theory and computation·2015
Same author

Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

Journal of chemical theory and computation·2015
Same author

Erratum: Development of a "First-Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

Journal of chemical theory and computation·2015
Same author

Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration.

The Journal of chemical physics·2015
Same author

Ab initio water pair potential with flexible monomers.

The journal of physical chemistry. A·2015

Related Experiment Video

Updated: May 2, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

8.4K

Water dimer equilibrium constant calculation: a quantum formulation including metastable states.

Claude Leforestier1

  • 1Institut Charles Gerhardt, CNRS 5253, CC 15.01, Université Montpellier II-CNRS, 34095 Montpellier Cedex 05, France.

The Journal of Chemical Physics
|February 25, 2014
PubMed
Summary

This study presents a quantum evaluation of water

Area of Science:

  • Quantum chemistry
  • Thermodynamics
  • Spectroscopy

Background:

  • The second virial coefficient (B(T)) is crucial for understanding gas behavior.
  • Accurate calculation of B(T) for water is essential for various applications.
  • Previous methods have limitations in accuracy and temperature range.

Purpose of the Study:

  • To perform a full quantum mechanical evaluation of the water second virial coefficient.
  • To compare the new quantum approach with existing methods and experimental data.
  • To utilize the calculated virial coefficient for determining the Kp(T) relation.

Main Methods:

  • Utilized the Takahashi-Imada second-order approximation for quantum evaluation.
  • Performed trace calculations in coordinate representation, including continuum contributions.

More Related Videos

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

9.2K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

14.1K

Related Experiment Videos

Last Updated: May 2, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

8.4K
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

9.2K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

14.1K
  • Employed a recent ab initio flexible potential for the water dimer.

    • Main Results:

    • The quantum evaluation yielded results comparable to Path Integral Monte Carlo for TIP4P potential (250-450 K).
    • The new formulation showed excellent agreement with experimental data across a wide temperature range.
    • The derived Kp(T) values aligned well with experimental data from infrared absorption spectra.

    Conclusions:

    • The quantum mechanical approach provides accurate water second virial coefficients.
    • This method offers a reliable way to calculate gas-phase properties of water.
    • The study validates the quantum evaluation against experimental spectroscopic data.