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Chemical Reactions01:19

Chemical Reactions

A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them into different...
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Covalent Bonding and Lewis Structures

Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
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An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
Chemical Reactions02:26

Chemical Reactions

A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts. However, in...
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
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Introduction to Chemical Bonds

Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...

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Las variaciones de enlaces químicos y las interacciones electrón-fonón.

Shuiquan Deng1, Arndt Simon, Jürgen Köhler

  • 1Contribution from the Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.

Journal of the American Chemical Society
|September 5, 2002
PubMed
Resumen

Los investigadores introdujeron una nueva función de enlace, Psib (Phi), para estudiar los estados electrónicos en los sólidos. Este método explica las variaciones de enlace debidas al acoplamiento electrón-fonón, aclarando fenómenos como los estados de "banda plana".

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Área de la Ciencia:

  • Física del estado sólido física del estado sólido.
  • La química cuántica es una química cuántica.

Sus antecedentes:

  • Comprender los estados electrónicos y los enlaces es crucial en la física del estado sólido.
  • El acoplamiento electrón-fonón influye significativamente en las propiedades del material.
  • La partición de electrones de Mulliken proporciona un marco para analizar los enlaces químicos.

Objetivo del estudio:

  • Introducir un nuevo funcional, Psib(Phi), para caracterizar los estados electrónicos en los sólidos.
  • Utilice Psib(Phi) para investigar las variaciones de enlace inducidas por el acoplamiento electrón-fonón.
  • Explique las diferencias observadas en las estructuras electrónicas, como los estados de "banda plana".

Principales métodos:

  • Desarrolló un nuevo indicador funcional, Psib (Phi), basado en el indicador de vinculación B (tau,tau).
  • Empleó el enfoque de partición de electrones de Mulliken para el análisis de la distribución de electrones.
  • Aplicó la función Psib (Phi) para estudiar los efectos de acoplamiento electrón-fonón.

Principales resultados:

  • La funcional Psib(Phi) captura con éxito las variaciones de enlace en los estados electrónicos.
  • Los efectos del acoplamiento electrón-fonón en los estados electrónicos se analizan efectivamente utilizando Psib (((Phi).
  • El enfoque explica la distinción entre los estados de "banda plana" y las estructuras tipo pico en las constantes de acoplamiento electrón-fonón.

Conclusiones:

  • Psib ((Phi) ofrece una nueva herramienta valiosa para estudiar los estados electrónicos y la unión en sólidos.
  • El funcional proporciona información sobre el papel del acoplamiento electrón-fonón en las propiedades de los materiales.
  • Este método mejora la comprensión de los fenómenos electrónicos complejos en la física de la materia condensada.