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Author : Clifford E. Dykstra
Release : 1988
Genre :
Kind : eBook
Book Rating : 995/5 ( reviews)
Book Synopsis Ab initio calculation of the structures and properties of molecules by : Clifford E. Dykstra
Download or read book Ab initio calculation of the structures and properties of molecules written by Clifford E. Dykstra. This book was released on 1988. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Morris Krauss
Release : 1967
Genre : Molecules
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Compendium of Ab Initio Calculations of Molecular Energies and Properties by : Morris Krauss
Download or read book Compendium of Ab Initio Calculations of Molecular Energies and Properties written by Morris Krauss. This book was released on 1967. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Robert Mulliken
Release : 2012-12-02
Genre : Science
Kind : eBook
Book Rating : 077/5 ( reviews)
Book Synopsis Diatomic Molecules by : Robert Mulliken
Download or read book Diatomic Molecules written by Robert Mulliken. This book was released on 2012-12-02. Available in PDF, EPUB and Kindle. Book excerpt: Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mixed atomic orbital approximations and basis sets; electronic population analysis; spectroscopic transition probabilities; and the nature of chemical bonding. The remaining chapters examine the features of various theories that become prominent when two or more electrons are present, or are important in hydrides or homopolar and heteropolar molecules. This text will be of great value to organic and inorganic chemists and physicists.
Author : K. Somasundram
Release : 1986
Genre :
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Ab Initio Calculation of Molecular Properties by : K. Somasundram
Download or read book Ab Initio Calculation of Molecular Properties written by K. Somasundram. This book was released on 1986. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Cesare Pisani
Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 787/5 ( reviews)
Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
