Modern Quantum Chemistry PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Modern Quantum Chemistry PDF full book. Access full book title Modern Quantum Chemistry by Attila Szabo. Download full books in PDF and EPUB format.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
Get Book Here
Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
Get Book Here
Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: Henry F. Schaefer
Publisher: Springer Science & Business Media
ISBN: 1475708874
Category : Science
Languages : en
Pages : 476
Get Book Here
Book Description
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger'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 asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author: David Sénéchal
Publisher: Springer Science & Business Media
ISBN: 0387217177
Category : Science
Languages : en
Pages : 370
Get Book Here
Book Description
Focusing on the purely theoretical aspects of strongly correlated electrons, this volume brings together a variety of approaches to models of the Hubbard type - i.e., problems where both localized and delocalized elements are present in low dimensions. The chapters are arranged in three parts. The first part deals with two of the most widely used numerical methods in strongly correlated electrons, the density matrix renormalization group and the quantum Monte Carlo method. The second part covers Lagrangian, Functional Integral, Renormalization Group, Conformal, and Bosonization methods that can be applied to one-dimensional or weakly coupled chains. The third part considers functional derivatives, mean-field, self-consistent methods, slave-bosons, and extensions.
Author: Christopher Cramer
Publisher: Springer Science & Business Media
ISBN: 3662104210
Category : Science
Languages : en
Pages : 205
Get Book Here
Book Description
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Author: K. P. Lawley
Publisher: Wiley-Interscience
ISBN: 9780471909019
Category : Science
Languages : en
Pages : 0
Get Book Here
Book Description
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Author: Ramón Carbó
Publisher: Elsevier Publishing Company
ISBN:
Category : Science
Languages : en
Pages : 944
Get Book Here
Book Description
The Self Consistent Field (SCF) theory is a fundamental technique for quantum mechanical studies on chemical systems. Over the past ten years there have been significant advances in the SCF theory and its applications to a wide range of chemical problems. In the present volume leading researchers in the field address topics such as molecular properties, molecular interactions, reactivity, transition state theory, geometry optimization, conformational analysis and potential surfaces. Systems described include; atoms, diatomic molecules, small molecules, large molecules, biological molecules, polymers and solid-state. The authors approach the various topics in a theoretical, computational and numerical manner. Being the first comprehensive text available on the subject matter, the book is suitable for a wide audience from graduate students to research workers.
Author: Andreas Klamt
Publisher: Elsevier
ISBN: 0080455530
Category : Technology & Engineering
Languages : en
Pages : 247
Get Book Here
Book Description
The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
Author: James F. Lea Jr.
Publisher: Gulf Professional Publishing
ISBN: 0080569404
Category : Technology & Engineering
Languages : en
Pages : 605
Get Book Here
Book Description
Liquid loading can reduce production and shorten the lifecycle of a well costing a company millions in revenue. A handy guide on the latest techniques, equipment, and chemicals used in de-watering gas wells, Gas Well Deliquification, 2nd Edition continues to be the engineer's choice for recognizing and minimizing the effects of liquid loading. The 2nd Edition serves as a guide discussing the most frequently used methods and tools used to diagnose liquid loading problems and reduce the detrimental effects of liquid loading on gas production. With new extensive chapters on Coal Bed Methane and Production this is the essential reference for operating engineers, reservoir engineers, consulting engineers and service companies who supply gas well equipment. It provides managers with a comprehensive look into the methods of successful Production Automation as well as tools for the profitable use, production and supervision of coal bed gases. - Turnkey solutions for the problems of liquid loading interference - Based on decades of practical, easy to use methods of de-watering gas wells - Expands on the 1st edition's useful reference with new methods for utilizing Production Automation and managing Coal Bed Methane
Author: Viacheslav V. Spichak
Publisher: Elsevier
ISBN: 0080466869
Category : Science
Languages : en
Pages : 405
Get Book Here
Book Description
Based on lectures given in the First Russian School-Seminar on electromagnetic soundings of the Earth held in Moscow on 15th November, 2003, this book acquaints scientists and technologists with the latest achievements in theory, techniques and practical applications of the methods of electromagnetic sounding. This three part text covers the methods considered for Earth electromagnetic sounding on a global, regional, and local scale; modern methods for solving forward and inverse problems of geoelectrics, particularily contemporary approaches to the EM data modeling and interpretation in the class of three-dimensional models; and the results of regional EM on-land and sea soundings*Presents theoretical and methodological findings, as well as examples of applications of recently developed algorithms and software in solving practical problems *Describes the practical importance of electromagnetic data through enabling discussions on a construction of a closed technological cycle, processing, analysis and three-dimensional interpretation*Updates current findings in the field, especially with MT, magnetovariational and seismo-electriccal methods and the practice of 3D interpretaions
Author: R.P. Ellerbeck
Publisher:
ISBN:
Category :
Languages : en
Pages : 92
Get Book Here
Book Description
