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Atomic Orbitals

Atomic Orbitals

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.

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...

Extraction: Partition and Distribution Coefficients

Extraction: Partition and Distribution Coefficients

The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...

The Pauli Exclusion Principle

The Pauli Exclusion Principle

The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:

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Related Experiment Video

Updated: Nov 23, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

A cloud platform for atomic pair distribution function analysis: PDFitc.

Long Yang¹, Elizabeth A Culbertson¹, Nancy K Thomas¹

¹Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA.

Acta Crystallographica. Section A, Foundations and Advances

|January 5, 2021

Summary

PDFitc is a cloud platform for analyzing atomic pair distribution function (PDF) data to study nanostructured materials. It offers user-friendly applications for structure and space group determination, enhancing materials research accessibility.

Keywords:

PDF cloud computing data analysis pair distribution function web applications

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

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A Protocol for Computer-Based Protein Structure and Function Prediction

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Published on: November 3, 2011

Area of Science:

Materials Science
Crystallography
Computational Chemistry

Background:

Studying the local and nanoscale structure of nanostructured materials is crucial for understanding their properties.
Atomic pair distribution function (PDF) analysis is a powerful technique for this purpose.
Accessibility and ease of use in PDF data analysis tools can accelerate research.

Purpose of the Study:

To introduce PDFitc, a cloud web platform for the analysis and interpretation of atomic pair distribution function (PDF) data.
To provide researchers with powerful and user-friendly applications for studying nanostructured materials.
To foster community-driven development and extension of PDF analysis tools.

Main Methods:

Development of a cloud web platform (PDFitc) hosting specialized applications for PDF data analysis.
Implementation of structureMining for identifying candidate structures from PDF data.
Implementation of spacegroupMining for determining the most likely space group.
Implementation of similarityMapping for assessing data set similarity via Pearson correlations.

Main Results:

PDFitc offers three initial applications: structureMining, spacegroupMining, and similarityMapping.
structureMining and spacegroupMining return candidate structures and space groups, respectively, from user-uploaded PDF data.
similarityMapping provides a correlation matrix for comparing multiple PDF datasets.

Conclusions:

PDFitc provides an accessible and powerful cloud-based solution for atomic PDF data analysis.
The platform's user-friendly applications, like structureMining, simplify the study of nanostructured materials.
Future community contributions are expected to expand the platform's capabilities and applications.