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Semi-Empirical Methods of Quantum Chemistry (Ellis Horwood Series in Chemical Science) ebook

by Joanna Sadlej


Semi-Empirical Methods. Published January 1st 1985 by Ellis Horwood.

Semi-Empirical Methods. Semi-empirical Methods of Quantum Chemistry (Ellis Horwood series in chemical science). 0470275472 (ISBN13: 9780470275474).

Material type: BookSeries: Ellis Horwood Series In Chemical Sciences. Publisher: Chichester Ellis Horwood 1985Description: xiv,386. Indian Institute of Technology, Kanpur.

Contributor(s): Cooper, Ian L. Material type: BookSeries: Ellis Horwood Series In Chemical Sciences. Subject(s): Quantum ChemistryDDC classification: 54. 8 Sa15pE. Tags from this library: No tags from this library for this title. 54. 8 Sa15pE (Browse shelf).

Sadlej J (1985) Semi-Empirical Methods of Quantum Chemistry, Ellis Horwood, Chichester, p 282Google Scholar

Sadlej J (1985) Semi-Empirical Methods of Quantum Chemistry, Ellis Horwood, Chichester, p 282Google Scholar. 14. Crabbe MJC, Appleyard JR (1991) Desktop Molecular Modeller, Version ., Oxford University Press, EnglandGoogle Scholar. Dupis M, Spangler D, Wendoloski JJ (1980) National Resource for Computations in Chemistry Software Catalogue, University of California: Berkely, CA, USA, Program QG01Google Scholar. 19. Gutsev GL, Boldyrev AI (1985) Adv Chem Phys 61:169Google Scholar.

Imprint Ellis Horwood Ltd, Publisher. Publication City/Country Harlow, United Kingdom.

oceedings{calMO, title {Semi-empirical Methods of Quantum Chemistry. Joanna Sadlej, Horwood, Chichester, 1985. ppxiv + 386. Price £4. 0. author {Phillip G. Nelson}, year {1986} }. Phillip G. Nelson.

Series: Ellis Horwood Series in Analytical Chemistry. Hardcover: 956 pages. Publisher: Ellis Horwood Ltd (March 1, 1985).

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.

Semi-empirical quantum chemistry method. Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive.

The basic equations of the semi-empirical methods of quantum chemistry are developed and the most commonly . Especially, in chemistry related fields like bio-informatics, pharmaceutical chemistry and even in chemical industry, its role is significant at present

The basic equations of the semi-empirical methods of quantum chemistry are developed and the most commonly used approximations are given and their utility in solving chemical problems is dicussed. The principles of molecular mechanics are presented with a special emphasis on the molecular force field and on the possible chemical applications. Especially, in chemistry related fields like bio-informatics, pharmaceutical chemistry and even in chemical industry, its role is significant at present.

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. restricted to π-electrons. These method exist for the calculation of electronically excited states of polyenes, both cyclic and linear.

Semi-Empirical Methods of Quantum Chemistry (Ellis Horwood Series in Chemical Science) ebook
Author:
Joanna Sadlej
Category:
Chemistry
Subcat:
EPUB size:
1752 kb
FB2 size:
1433 kb
DJVU size:
1274 kb
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Publisher:
Ellis Horwood, Ltd. (January 1985)
Pages:
386 pages
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4.5
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