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Article: Computational Chemistry
- Article from:
- Chemistry: Foundations and Applications
- Author:
CopyrightCOPYRIGHT 2004 The Gale Group, Inc. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan. All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information)
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Computational Chemistry
In 1929, shortly after the emergence of quantum mechanics, Paul Dirac made his famous statement that in principle the physical laws necessary to understand all of chemistry were at that point known
—
the only difficulty was that their application to chemical systems generally led to equations that were too difficult to solve. Consequently, at that time quantum principles could be rigorously applied only to simple atoms and molecules, such as H, He, H
2
+
, and H
2
.
During the 1930s the first approximate
quantum mechanical
methods for molecules were developed, leading to some success in modeling electronic behavior in many-electron molecules. For example, Eric ...