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Ab Initio Calculations
Until recently quantum chemical ab initio calculations were re stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera ture "approximately eighty calculations, three-fourths of which are for diatomic molecules ••• There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many -center two-electron integrals is very much less than for the diatom ic case"...
Electron Spin Resonance Vol 4
This product is not available separately, it is only sold as part of a set. There are 750 products in the set and these are all sold as one entity.
Applications of Electronic Structure Theory
These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivat...
Gaussian Basis Sets for Molecular Calculations
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.
Silica Glass and Binary Silicate Glasses
Physical Sciences Data, Volume 15: Handbook of Glass Data: Silica Glass and Binary Silicate Glasses, Part A presents information on the systems capable of forming glasses by cooling melts. This book provides data on the crystallization rates of glasses. Organized into six chapters, this volume begins with an overview of the melt properties for the glass-forming systems. This text then examines the notion of a component that is very significant for determining the number of components in each investigated glass. Other chapters consider the contents of several oxides of the same element but in different valent state as the reason to transfer a glass to the category of the increased number of components. This book discusses as well the analytical composition of glass. The final chapter deals with flotation method using tetrabromoethane and benzene mixture. This book is a valuable resource for glass specialists, chemists, engineers, scientists, and information science workers.
Handbook of Fourier Transform Raman and Infrared Spectra of Polymers
A collection of infrared and Raman spectra of 500 natural and synthetic polymers of industrial importance is presented in this book. A large variety of compounds are included, starting with linear polyolefins and finishing with complex biopolymers and related compounds. The spectra were registered using Infrared Fourier Transform Spectrometers in the laboratory of the All-Russia Institute of Forensic Sciences. The IR and Raman spectra are presented together on the same sheet. The accompanying data include general and structure formulae, CAS register numbers, and sample preparation conditions.Features of this book:• Continues the long tradition of publishing specific and standard data of ne...
Physical Inorganic Chemistry
GEORGE CHRISTOU Indiana University, Bloomington I am no doubt representative of a large number of current inorganic chemists in having obtained my undergraduate and postgraduate degrees in the 1970s. It was during this period that I began my continuing love affair with this subject, and the fact that it happened while I was a student in an organic laboratory is beside the point. I was always enchanted by the more physical aspects of inorganic chemistry; while being captivated from an early stage by the synthetic side, and the measure of creation with a small c that it entails, I nevertheless found the application of various theoretical, spectroscopic and physicochemical techniques to inorgan...
The Theory of Atomic Structure and Spectra
Both the interpretation of atomic spectra and the application of atomic spectroscopy to current problems in astrophysics, laser physics, and thermonuclear plasmas require a thorough knowledge of the Slater-Condon theory of atomic structure and spectra. This book gathers together aspects of the theory that are widely scattered in the literature and augments them to produce a coherent set of closed-form equations suitable both for computer calculations on cases of arbitrary complexity and for hand calculations for very simple cases.
