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The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

The Pauli Exclusion Principle

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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:

Molecular Orbital Theory I

Molecular Orbital Theory I

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Electronic Structure of Atoms

Electronic Structure of Atoms

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...

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...

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Chemical Bonds
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Updated: May 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Ushering in Ab Initio Quantum Chemistry.

Klaus Ruedenberg^1,2

¹1Department of Chemistry, Iowa State University, Ames, Iowa, USA;

Annual Review of Physical Chemistry

|February 19, 2025

Summary

This autobiography details the evolution of ab initio quantum chemistry from its origins in 1950. It covers the author's education and involvement in the field's development.

Area of Science:

Computational Chemistry
Quantum Chemistry
Scientific Autobiography

Background:

The field of ab initio quantum chemistry emerged around 1950.
The author received education in liberal arts, physics, and chemistry.

Purpose of the Study:

To recount the historical development of ab initio quantum chemistry.
To document personal involvement in the field's progression.

Main Methods:

Autobiographical narrative
Historical account

Main Results:

The author participated in key developmental stages of ab initio quantum chemistry.
The autobiography traces the field from its inception to the present.

Keywords:

autobiography quantum chemistry history

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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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Last Updated: May 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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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

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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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Published on: January 25, 2020

Conclusions:

The personal journey reflects the broader scientific advancements in quantum chemistry.
Provides a unique perspective on the history of computational chemistry.