Thom H. Dunning, Jr.: Contributions to chemical theory and computing
2014; Springer Science+Business Media; Volume: 134; Issue: 1 Linguagem: Inglês
10.1007/s00214-014-1584-4
ISSN1432-881X
AutoresAngela K. Wilson, Kirk A. Peterson, David E. Woon,
Tópico(s)History and advancements in chemistry
ResumoAs a chemistry undergraduate at the Missouri University of Science and Technology, which was then called the University of Missouri at Rolla, Thom was fascinated by the ability of organic chemists to rationalize the course of a broad range of chemical reactions by shuttling electrons around in the molecules.However, he was also somewhat skeptical-this seemed too good to be true.The following year he took a course in quantum mechanics in the Physics Department and realized that quantum mechanics was the means for fact-checking the explanations in organic chemistry.Thus began his passion for chemical theory.In the quantum mechanics course, he encountered the differential equation for the states and wavefunctions of the harmonic oscillator.Since he had just had a course in numerical analysis and the university was touting its new, "very powerful" computer that it had just installed (an IBM 1620!), Thom decided to solve the harmonic oscillator equation on the computer.After teaching himself the new programming language developed by IBM-FORTRAN-and coding the problem, he was amazed to find that his numerical solution agreed perfectly with that obtained analytically.Thus began his passion for computing.
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