Computational Aspects for Large Chemical Systems

Name: Computational Aspects for Large Chemical Systems
Brand: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
SKU: 9783540100140
Price: 276.48 RON
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Autor: Enrico Clementi

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Editura: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

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1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex...

Informații despre carte

Autor

Enrico Clementi

Limbă

engleză

Legare

Carte - Carte broșată

Publicat

1980

Pagini

184

EAN

9783540100140

ISBN

9783540100140

Enbook ID

06620879

Editura

Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

Greutate

349

Dimensiuni

170 x 244 x 11

Descriere completă

1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing, in the limit, an exact solution to the Schroedinger equation. Because of well-known dif ficulties in system with more than about 50 electrons, the adopted ap proximations are generally rather crude. As examples of quantum chemical approximations we mention the total or partial neglects of electron correlation, the neglect of relativistic effects, the use of subminimal basis sets, the still present neglect of inner-core electrons in semi-empirical methods, the acceptance of the Born-Oppenheimer approximations, and so on. In general, the larger the system, in terms of the number of electrons, the cruder the approxima tion. In a way, the present status of quantum chemistry might appear as nearly paradoxical. Indeed, for small systems, where very accurate ex periments are often available, and therefore, there is not a great need to obtain (from quantum chemistry) predictions of new data but rather ,a theoretical interpretation of the existing data, we find increasi~gly powerful and reliable quantum chemical methods and techniques.

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Computational Aspects for Large Chemical Systems

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