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: 52.65 EUR
Availability: InStock

Автор: Enrico Clementi

Език:

Корици: С меки корици

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

Наличност: Външен склад

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

Информация за книгата

Автор

Enrico Clementi

Език

Английски език

Корици

Книга - С меки корици

Издадена

1980

страници

184

EAN

9783540100140

ISBN

9783540100140

Enbook ID

06620879

Издател

Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

Теглоt

349

Размери

170 x 244 x 11

Пълно описание

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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