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Author : Morris Krauss
Release : 1967
Genre : Molecules
Kind : eBook
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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 : Morris Krauss
Release : 2017-10-29
Genre :
Kind : eBook
Book Rating : 022/5 ( reviews)
Book Synopsis Compendium of AB Initio Calculations of Molecular Energies and Properties (Classic Reprint) by : Morris Krauss
Download or read book Compendium of AB Initio Calculations of Molecular Energies and Properties (Classic Reprint) written by Morris Krauss. This book was released on 2017-10-29. Available in PDF, EPUB and Kindle. Book excerpt: Excerpt from Compendium of Ab Initio Calculations of Molecular Energies and Properties Lioh, php C3, ocn fcn, scn clcn, coz befz, sco, N liéo Non-linear triatomic foh, noe, 03, o bhe, ghz, nhée hzo, s Linear tetratomics, D h czh2'czn2 Linear tetratomics, qbv licch, fcch, clcch Beflg, bh3, ch3, ch; nh3, ph3 ahq bh%, 0114 Energy and Properties as a Function of the Internuclear Distance Introduction lif-a licl Beo BF naf nacl mgo alf $10? PN cao Sro. About the Publisher Forgotten Books publishes hundreds of thousands of rare and classic books. Find more at www.forgottenbooks.com This book is a reproduction of an important historical work. Forgotten Books uses state-of-the-art technology to digitally reconstruct the work, preserving the original format whilst repairing imperfections present in the aged copy. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in our edition. We do, however, repair the vast majority of imperfections successfully; any imperfections that remain are intentionally left to preserve the state of such historical works.
Author : Morris Krauss
Release : 1967
Genre :
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: The number of ab initio molecular electronic calculations has increased dramatically in the last few years. Both the practitioners and other interested students of the results of the calculations have found it increasingly difficult to determine the present status of these calculations. This compendium references the work from 1960 to the present and abstracts from the mass of data the best values for several observable properties including the total energy, dissociation energy, electron affinity, spectroscopic constants, electric moments, field gradients, polarizabilities, and magnetic constants. In order to provide an insight into molecular electronic structure tables of orbital energies are also included. These tables are meant to direct attention to the successes and failures of the calculations by compiling a large percentage of the best results in a reasonably compact form. Its usefulness will be limited in time by rapid advance in the field. (Author).
Author : Clifford E. Dykstra
Release : 1988
Genre : Science
Kind : eBook
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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: This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy. The book is particularly useful to those who need a working understanding of ab initio calculations and well-suited to graduate students and researchers in computational and theoretical chemistry, researchers in electronic structure, spectroscopists and organic chemists.
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.
