Pioneering quantum chemistry in concert with experiment

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Computation and experiment perform best when they act in concert, and the pioneers of quantum chemistry kept this in mind from the start. Eugene P. Wigner considered the observation of coherence and regularities as the most important scientific approach. Qualitative models constituting often a bridge between theory and experiment served both. It was exemplary how Gilbert N. Lewis and Linus Pauling discussed theory and experimental information in a concerted way. A conspicuous case was when Pauling deduced the planarity of the peptide bond from the theory of resonance. The theory of resonance went through bumpy periods in the Soviet Union in the early 1950s and its proponents were made to suffer for their ostensibly succumbing to foreign ideologies. For a while there was a great battle between VB and MO approaches with the former being more eloquent and the latter more useful. Robert Mulliken and others showed the way to shift toward MO theory and applications. Walter Kohn and John Pople received their shared Nobel Prize for density functional theory and for computational methods in quantum chemistry, respectively. These approaches have become an integral part of chemical research. Pople pointed the way to estimating the "experimental error" of calculations. This is a necessary condition for quantum chemistry becoming truly an equal partner in the realm of all "physical" techniques of chemistry. To understand the properties of molecules, not only must you know their structures, but you must know them accurately. Linus Pauling (attributed)

Original languageEnglish
Title of host publicationPioneers of Quantum Chemistry
PublisherAmerican Chemical Society
Number of pages27
ISBN (Print)9780841227163
Publication statusPublished - Feb 13 2013

Publication series

NameACS Symposium Series
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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  • Cite this

    Hargittai, I. (2013). Pioneering quantum chemistry in concert with experiment. In Pioneers of Quantum Chemistry (pp. 47-73). (ACS Symposium Series; Vol. 1122). American Chemical Society.