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Related Concept Videos

Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Overview
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...
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Precipitation of Ions03:11

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The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
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In ordinary chemical reactions, the nucleus — which contains the protons and neutrons of each atom and thus identifies the element — remains unchanged. Electrons, however, can be added to atoms by transfer from other atoms, lost by transfer to other atoms, or shared with other atoms. The transfer and sharing of electrons among atoms govern the chemistry of the elements. During the formation of some compounds, atoms gain or lose electrons to form electrically charged particles called...
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The ionic strength of a solution is a quantitative way of expressing the total electrolyte concentration of a solution. This concept was first introduced in 1921 by two American physical chemists, Gilbert N. Lewis and Merle Randall, while describing the activity coefficient of strong electrolytes. During the calculation of ionic strength (I or μ), all the cations and anions are considered. However, the concentration (c) of an ion with a greater charge number (z) has a greater contribution...
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In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Charge transfer in sodium iodide collisions.

Patrik Hedvall1, Michael Odelius1, Åsa Larson1

  • 1Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden.

The Journal of Chemical Physics
|January 7, 2023
PubMed
Summary
This summary is machine-generated.

This study investigates sodium iodide (NaI) charge transfer reactions using ab initio methods. Calculations show good agreement with experimental data when incorporating rotational coupling and empirical parameters for non-adiabatic dynamics.

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Area of Science:

  • Chemical Physics
  • Atomic and Molecular Collisions
  • Quantum Dynamics

Background:

  • Sodium iodide (NaI) is a key system for studying non-adiabatic dynamics.
  • Charge transfer reactions like Na+ + I- ⇆ Na + I are crucial for understanding ion-pair formation and mutual neutralization.

Purpose of the Study:

  • To calculate total and differential cross sections for Na+ + I- charge transfer reactions using an ab initio approach.
  • To investigate the role of electronic structure, non-adiabatic couplings, and spin-orbit interactions in these reactions.

Main Methods:

  • Ab initio electronic structure calculations for NaI potential energy curves and couplings.
  • Fully quantum mechanical nuclear dynamics in a diabatic representation.
  • Application of the Landau-Zener model for semi-classical analysis.
  • Inclusion of rotational and spin-orbit couplings.

Main Results:

  • A single avoided crossing significantly influences the reaction dynamics.
  • Calculated total cross sections are approximately half of the measured values without empirical adjustments.
  • Differential cross sections show reasonable agreement with experimental data.
  • Empirical parameterization of Landau-Zener coupling improves agreement with experimental cross sections.

Conclusions:

  • The study provides valuable insights into the non-adiabatic dynamics of NaI charge transfer reactions.
  • Accurate modeling requires careful treatment of electronic structure, couplings, and nuclear dynamics.
  • Further refinement using empirical parameters enhances predictive power for experimental observables.