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Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

76.1K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

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Overview of VSEPR Theory
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Updated: Feb 28, 2026

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

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Refinamiento Periódico de Átomos de Hirshfeld

Kanghyun Chu1, Dylan Jayatilaka2,3, Lorraine A Malaspina1

  • 1Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland.

The journal of physical chemistry letters
|February 27, 2026
PubMed
Resumen
Este resumen es generado por máquina.

El Refinamiento Periódico de Átomos de Hirshfeld (pHAR) extiende el análisis cristalográfico a redes periódicas, mejorando la precisión de los enlaces X-H. Este nuevo método aumenta significativamente los datos experimentales fiables para los enlaces B-H.

Palabras clave:
Refinamiento Periódico de Átomos de HirshfeldCristalografía de Rayos XRedes PeriódicasEnlaces B-HQuímica CuánticaCiencia de Materiales

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Área de la Ciencia:

  • Cristalografía
  • Química Cuántica
  • Ciencia de Materiales

Sus antecedentes:

  • El Refinamiento de Átomos de Hirshfeld (HAR) refina con precisión los parámetros de los átomos de hidrógeno a partir de datos de difracción de rayos X.
  • HAR convencional se limita a cristales moleculares, excluyendo estructuras de redes periódicas.

Objetivo del estudio:

  • Introducir una nueva variante de HAR periódica (pHAR) aplicable a cualquier estructura de red periódica.
  • Garantizar la compatibilidad con HAR convencional utilizando orbitales gaussianos centrados en átomos y formalismo de ondas de Bloch.

Principales métodos:

  • Se desarrolló una nueva variante de HAR periódica (pHAR).
  • Se emplearon orbitales gaussianos centrados en átomos con un formalismo de ondas de Bloch.
  • Se probó el pHAR con datos de difracción de monocristal para boranos y boratos.

Principales resultados:

  • El pHAR muestra una estrecha concordancia de las longitudes de los enlaces X-H con los datos de difracción de neutrones.
  • Se logró una mayor precisión en los parámetros estructurales para redes periódicas.
  • Se casi duplicó la cantidad de datos experimentales fiables disponibles sobre los enlaces B-H.

Conclusiones:

  • El pHAR extiende con éxito HAR a estructuras de redes periódicas.
  • El método proporciona longitudes de enlace X-H muy precisas, especialmente para enlaces B-H.
  • El pHAR mejora significativamente las capacidades de análisis estructural en cristalografía.