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Science 7 March 1986:
Vol. 231. no. 4742, pp. 1100 - 1107
DOI: 10.1126/science.231.4742.1100
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Articles

Methylene: A Paradigm for Computational Quantum Chemistry

HENRY F. SCHAEFER III 1

1 Professor of chemistry at the University of California, Berkeley 94720 and Faculty Senior Scientist, Materials and Molecular Research Division, Lawrence Berkeley Laboratory.

The year 1970 has been suggested as a starting date for the "third age of quantum chemistry," in which theory takes on not only qualitative but also quantitative value. In fact, each of the years 1960, 1970, 1972, and 1977 is of historical value in the unraveling of the structure and energetics of the CH2 molecule, methylene. What took place for methylene, namely the establishment of credibility for theory, has subsequently taken place for many other molecules. Three important roles for quantitative theory are outlined: (i) theory precedes experiment; (ii) theory overturns experiment, as resolved by later experiments; and (iii) theory and experiment work together to gain insight that is afforded independently to neither. Several examples from each of the three classes are given.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Quantum Mechanical Calculations to Chemical Accuracy.
C. W. BAUSCHLICHER JR. and S. R. LANGHOFF (1991)
Science 254, 394-398
   Abstract »    PDF »
Infrared Laser Spectroscopy of Molecular Ions.
R. J. SAYKALLY (1988)
Science 239, 157-161
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