3. Molecular Structures by Computational Methods

  1. Norman L. Allinger

Published Online: 18 AUG 2010

DOI: 10.1002/9780470608852.ch3

Molecular Structure

Molecular Structure

How to Cite

Allinger, N. L. (2010) Molecular Structures by Computational Methods, in Molecular Structure, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470608852.ch3

Publication History

  1. Published Online: 18 AUG 2010
  2. Published Print: 19 JUL 2010

ISBN Information

Print ISBN: 9780470195574

Online ISBN: 9780470608852



  • molecular structures by computational methods - diffraction methods, electron, neutron and X-ray diffraction and microwave spectroscopy;
  • semiempirical quantum mechanical methods;
  • density functional theory (DFT) - based on Hohenberg–Kohn theorem


This chapter contains sections titled:

  • A Brief History of Computers

  • Computational Methods

  • Semiempirical Quantum Mechanical Methods

  • Ab Initio Methods

  • Density Functional Theory

  • Molecular Mechanics

  • References