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Methylene: a paradigm for computational quantum chemistry.

H F Schaefer

    Science (New York, N.Y.)
    |March 7, 1986
    PubMed
    Summary
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    Quantitative theory in quantum chemistry, particularly for the methylene molecule, gained credibility around 1970. This marked a new era where theory guides and validates experimental findings in chemistry.

    Area of Science:

    • Quantum Chemistry
    • Computational Chemistry

    Background:

    • The mid-20th century saw the rise of computational methods in chemistry.
    • The molecule methylene (CH2) served as a critical test case for theoretical models.

    Purpose of the Study:

    • To highlight the historical significance of specific years (1960s-1970s) in advancing quantum chemistry.
    • To illustrate the evolving role of quantitative theory in chemical research.

    Main Methods:

    • Historical analysis of key developments in quantum chemistry.
    • Case study focusing on the methylene molecule's structure and energetics.

    Main Results:

    • Established 1970 as a pivotal year for the "third age of quantum chemistry," emphasizing quantitative theory.

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  • Demonstrated the credibility of theoretical predictions through the study of methylene.
  • Outlined three key roles of quantitative theory: preceding, overturning, and collaborating with experiments.

    • Conclusions:

    • Quantitative theory is now indispensable in chemistry, providing both predictive and interpretive power.
    • The credibility of theoretical chemistry has been established and validated through numerous molecular studies.
    • Theory and experiment are synergistic, leading to deeper insights than either can achieve alone.