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Computational organic chemistry
Computational organic chemistry
Date: 21 April 2011, 10:57

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This book tells the story of just how difficult it is to adequately describe real chemical systems using quantum mechanics. Although quantum mechanics was born in the mid-1920s, it took many years before rigorous solutions for molecular systems appeared. Hylleras2 and others3,4 developed nearly exact solutions to the single electron diatomic molecule in the 1930s and 1940s. But reasonable solutions for multi-electron multi-atom molecules did not appear until 1960, with Kolos’s5,6 computation of H2 and Boys’s7 study of CH2. The watershed year was perhaps 1970, with the publication by Bender and Schaefer8 on the bent form of triplet CH2 (a topic of Chapter 4) and the release by Pople’s group of Gaussian-70,9 the first full-featured quantum chemistry computer package that was used by a broad range of theorists and nontheorists. So, in this sense, computational quantum chemistry is really only some four decades old.


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