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Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Methods in Computational Chemistry
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Methods in Computational Chemistry
(Gebundene Ausgabe, Englisch)
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Beschreibung
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. Dieses Produkt haben wir gerade leider nicht auf Lager.
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Technische Daten
Erscheinungsdatum
30.11.1987
Sprache
Englisch
EAN
9780306426452
Herausgeber
Springer US
Sonderedition
Nein
Seitenanzahl
364
Auflage
1
Einbandart
Gebundene Ausgabe
Buch Untertitel
Volume 1 Electron Correlation in Atoms and Molecules
Schlagwörter
chemistry, computational chemistry, electrons, molecule, theoretical chemistry
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PNRA - Chemoinformatik
Höhe
235 mm
Breite
15.5 cm
Hersteller: Humana, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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