Semiempirical Methods of Electronic Structure Calculation

Language: English

Published by Springer, Springer Apr 2012, 2012

1468425617 / 9781468425611

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This item is printed on demand - Print on Demand Titel. Neuware -If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.Libri GmbH, Europaallee 1, 36244 Bad Hersfeld 332 pp. Englisch.

Seller Inventory # 9781468425611

Title
Semiempirical Methods of Electronic Structure Calculation
Author
Gerald Segal
Publisher
Springer, Springer Apr 2012
Publication year
2012
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
1468425617
ISBN 13
9781468425611
Item weight
575 grams
Dimensions
244x170x19 mm

buchversandmimpf2000

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