Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Name: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
Brand: Springer
SKU: 9789401040877
Price: 126.14 EUR
Availability: InStock

Автор: S. Langhoff

Език:

Корици: С меки корици

Издател: Springer

Наличност: Външен склад

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The theoretical chemist is accustomed to judging the success of a theoretical prediction according t...

Информация за книгата

Автор

S. Langhoff

Език

Английски език

Корици

Книга - С меки корици

Издадена

2012

страници

449

EAN

9789401040877

ISBN

9789401040877

Enbook ID

06618485

Издател

Springer

Теглоt

729

Размери

160 x 240 x 25

Пълно описание

The theoretical chemist is accustomed to judging the success of a theoretical prediction according to how well it agrees with an experimental measurement. Since the object of theory is the prediction of the results of experiment, that would appear to be an entirely satisfactory state ofaffairs. However, ifit is true that "the underlying physicallaws ... for the whole ofchemistryare ... completely known" (1), thenit shouldbepossible,atleastinprinciple, topredict theresults of experiment moreaccurately than they canbe measured. Ifthe theoreticalchemist could obtain exact solutions ofthe Schrodinger equation for many-body systems, then the experimental chemist would soon become accustomed to judging the success ofan experimental measurement by how well it agrees with a theoretical prediction. In fact, it is now possible to obtainexact solutions ofthe Schrodinger equation for systems ofa few electrons(2-8). These systems include the molecular ion Ht, the molecule H , the reaction intermediate H-H-H, the unstable pair H-He, the 2 stable dimer He2' and the trimer He3. The quantum Monte Carlo method used in solving the time-independent Schrodinger equation for these systems is exact in that it requires no physical or mathematical assumptions beyond those of the Schrodinger equation. As in most Monte Carlo methods there is a statistical or sampling error which is readily estimated.

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

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Пълно описание

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