Goldbook title
IUPAC > Gold Book > alphabetical index > S > spin contamination
Gold G Icon
Indexes Download

spin contamination

In unrestricted Hartree–Fock method, the wavefunctions obtained are eigenfunctions of the Hamiltonian and the spin projectionS z operators, but not eigenfunctions of the S 2 operator. As a result, the wavefunctions of the doublet systems are spin-contaminated to some extent by admixtures of quartet, sextet, and higher spin states. The eigenvalues of the S 2 operator are given as a measure of the spin contamination.
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1962
Interactive Link Maps
First Level Second Level Third Level
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term:
Original PDF version: The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.
Current PDF version | Version for print | History of this term