Methods in Computational Chemistry

Name: Methods in Computational Chemistry
Brand: Springer-Verlag New York Inc.
SKU: 9781489919854
Price: 893.42 RON
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Volume 1 Electron Correlation in Atoms and Molecules

Autor: Stephen Wilson

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Editura: Springer-Verlag New York Inc.

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When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemist...

Informații despre carte

Autor

Stephen Wilson

Limbă

engleză

Legare

Carte - Carte broșată

Publicat

2013

Pagini

364

EAN

9781489919854

ISBN

1489919856

Enbook ID

02254787

Editura

Springer-Verlag New York Inc.

Greutate

587

Dimensiuni

155 x 235 x 21

Descriere completă

When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.

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Methods in Computational Chemistry

Volume 1 Electron Correlation in Atoms and Molecules

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