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Related Concept Videos

Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Van der Waals Interactions01:24

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
Aqueous Solutions and Heats of Hydration02:42

Aqueous Solutions and Heats of Hydration

Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
Solubility Equilibria: Ionic Product of Water01:16

Solubility Equilibria: Ionic Product of Water

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.
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Ionic Association01:28

Ionic Association

The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.
Water: A Bronsted-Lowry Acid and Base02:30

Water: A Bronsted-Lowry Acid and Base

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:

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

A density functional theory for studying ionization processes in water clusters.

Ester Livshits1, Rebecca S Granot, Roi Baer

  • 1Fritz Haber Center for Molecular Dynamics, Chaim Weizmann Institute of Chemistry, The Hebrew University of Jerusalem , Jerusalem 91904, Israel.

The Journal of Physical Chemistry. A
|October 8, 2010
PubMed
Summary
This summary is machine-generated.

This study uses a novel density functional theory (DFT) approach to investigate water cluster cations. The method accurately predicts properties of water dimer and pentamer cations, including their structures and ionization dynamics.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Physical Chemistry

Background:

  • Understanding the properties of water cluster cations is crucial for various chemical and physical processes.
  • Accurate theoretical methods are needed to model the electronic and structural properties of these systems.

Purpose of the Study:

  • To apply a generalized Kohn-Sham (GKS) approach with range-separated hybrid functionals to study water dimer and pentamer cations.
  • To benchmark the GKS approach using the water dimer cation and then apply it to the water pentamer cation.

Main Methods:

  • Utilized a generalized Kohn-Sham (GKS) approach based on the Baer-Neuhauser-Livshits range-separated hybrid functional.
  • Employed ab initio motivated range-parameter tuning for accurate calculations.
  • Benchmarked the method against coupled-cluster and experimental data for the water dimer cation.

Main Results:

  • The GKS approach accurately localizes the positive charge (hole), stabilizing proton-transferred geometries in water dimer cations.
  • Calculated relative energies, ionization potentials, excitation energies, and harmonic frequencies show good agreement with high-level calculations and experimental data.
  • Identified three conformers (two Eigen-type, one Zundel-type) for the water pentamer cation and analyzed their structures and vibrational frequencies.

Conclusions:

  • The developed GKS approach provides a reliable and accurate method for studying water cluster cations.
  • The study reveals insights into the structural and electronic properties of water dimer and pentamer cations.
  • Ionization dynamics simulations show a fast proton transfer in water pentamer cations, leading to hydroxyl radical formation.