ChemViz

Overview

Overview of Atomic Units


Home

Atomic Units

Overview Materials

  • Computational Science
  • Computational Chemistry
  • Basic Quantum Chemistry
  • Schrodinger's Equation
  • Atomic Units
  • The Born Oppenheimer Approximation
  • The Hartree Fock Approximation

  • Key Points

    Readings

  • Overview
  • Atomic Orbitals

    Lab Activities

  • Z-matrices
  • Basis Sets
  • Geometry Optimizations
  • Ionization Energies

    Support Materials

  • Interactive Tools
  • Glossary of Terms
  • Quick Guide to DISCO Output File

    Related Links

  • ChemViz
  • Computational Chemistry
  • SUCCEED's Computational Chemistry

    Developers' Tools

  • What's New?
  • Discussion Board
  • Team Members
  • Email the Group


  • Contact Webmaster

  • How Much Do I Already Know?

    Key Points

    Overview

    Two of the more important units are the Bohr radius and the hartree:

    • Bohr radius: atomic unit of length

    • Hartree: the Coulomb repulsion between two electrons separated by one bohr

    Many times it is useful to express Hartrees, a unit of energy, in more familiar terms, specifically joules and/or kilocalories per mole. A table of constants and conversion factors is provided to assist in converting values appropriately!


    Developed by
    Shodor logoThe Shodor Education Foundation, Inc.
    in cooperation with the
    National Center for Supercomputing Applications

    © Copyright 1999-2000 The Shodor Education Foundation, Inc.