Methods in Computational Chemistry

Name: Methods in Computational Chemistry
Brand: Springer Science+Business Media
SKU: 9780306426452
Price: 63776 HUF
Availability: InStock

Szerző: S. Wilson

Nyelv:

Kötés: Kemény kötésű

Kiadó: Springer Science+Business Media

Elérhetőség: Beszállítói készleten alacsony példányszámban

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

Információk a könyvről

Szerző

S. Wilson

Nyelv

Angol

Kötés

Könyv - Kemény kötésű

oldal

364

EAN

9780306426452

ISBN

0306426455

Enbook ID

01376983

Kiadó

Springer Science+Business Media

Súly

1590

Méretek

155 x 235 x 25

Teljes leírás

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

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