JCE Online Journal of Chemical Education
 | Subscriptions  | Software Orders  | Support  | Contributors  | Advertisers  | 

JCE Print

JCE Digital Library

JCE Software

Only@JCE Online

About JCE


  Home > JCE Print > Journal of Chemical Education > Issues > 2005  > January  >
Information • Textbooks • Media • Resources
JCE SymMath: Symbolic Mathematics in Chemistry
Using a Computer to Help Understand How Symmetry Principles Reduce Calculations
Louis Kijewski
Department of Chemistry, Medical Technology, and Physics, Monmouth University, West Long Branch, NJ 07764

Cover
January 2005
Vol. 82 No. 1
p. 174

Full Text
This Mathcad document uses symmetry to simplify the evaluation of an eigenvalue problem by reducing a matrix to sparse form, a form with many more zeroes in the off diagonal positions. The sparse matrix is then transformed to block diagonal form with each sub matrix diagonalized separately. The technique can be used for any molecular system with symmetry. Group theory is used to set up the calculations without going through the proofs of the methods. Calculations like matrix multiplication, Taylor expansions, and derivatives are performed by symbolic evaluation in Mathcad. Experiencing the great reduction in the calculation helps students see the value of studying this important field of science. The level of understanding is typically graduate and maybe some undergraduate. The ability to use symmetry principles to get the vibrational frequencies and other information about molecules with symmetry is an important asset to any chemist.

Equilibrium distance vectors, b1, b2, and b3 are displaced by the vibration
variables Δr1, Δr2, and Δr3 to produce vectors r1, r2, and r3 during a vibration.

Supplement
Fully interactive computer algebra files are available in the JCE SymMath collection of the JCE Digital Library Only@JCE Online.
More Information
*  Citation
Kijewski, Louis. J. Chem. Educ. 2005 82 174.
*  Keywords

Physical Chemistry; Computer-Based Learning; Group Theory / Symmetry, Mathematics / Symbolic Mathematics, Quantum Chemistry, Spectroscopy

*  History
Created:
Last Updated:
November 29, 2004
December 14, 2004
  Home > JCE Print > Journal of Chemical Education > Issues > 2005  > January  > Page 174


Subscriptions

JCE HS CLIC

Our Secondary School editors work hard to distill all the JCE materials to produce a fraction of particular interest to high school teachers. We call it CLIC.


Contributions Welcome
JCE welcomes your submission

Advertisers
In recent years we have worked hard to better match our advertisers with our readers. When shopping for chemistry education materials, visit our advertisers' WWW sites first.

Be An Ambassador
Take JCE along on your outreach missions. Copies of the Journal, guest access to JCE Online, our publications catalog, and more are available for your participants.