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Author : Bruce Gilson
Publisher :
ISBN 13 :
Total Pages : 486 pages
Book Rating : 4.:/5 (22 download)
Download or read book Approximate Molecular-orbital Calculations on Polyatomic Molecules written by Bruce Gilson and published by . This book was released on 1969 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John A. Pople
Publisher :
ISBN 13 :
Total Pages : 228 pages
Book Rating : 4.3/5 (91 download)
Download or read book Approximate Molecular Orbital Theory written by John A. Pople and published by . This book was released on 1970 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : William Graham Richards
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 134 pages
Book Rating : 4.3/5 (91 download)
Download or read book Ab Initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by Oxford University Press, USA. This book was released on 1983 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Robert S. Mulliken
Publisher : Elsevier
ISBN 13 : 0323149944
Total Pages : 448 pages
Book Rating : 4.3/5 (231 download)
Download or read book Polyatomic Molecules written by Robert S. Mulliken and published by Elsevier. This book was released on 2012-12-02 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.
Author : Petrus Theodorus van Duijnen
Publisher :
ISBN 13 :
Total Pages : 132 pages
Book Rating : 4.:/5 (568 download)
Download or read book Ellipsidal Gaussian Orbitals in Approximate. Ab Initio Calculations on Polyatomic Molecules written by Petrus Theodorus van Duijnen and published by . This book was released on 1972 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Gerald Segal
Publisher : Springer Science & Business Media
ISBN 13 : 1468425595
Total Pages : 319 pages
Book Rating : 4.4/5 (684 download)
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author : Robert Francis Barr
Publisher : 1974.
ISBN 13 :
Total Pages : 238 pages
Book Rating : 4.:/5 (16 download)
Download or read book Nonempirical Molecular Orbital Calculations for the Ground and Lower Excited States of Some Small Polyatomic Molecules written by Robert Francis Barr and published by 1974.. This book was released on 1974 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Kurt W. Kolasinski
Publisher : John Wiley & Sons
ISBN 13 : 1118751124
Total Pages : 756 pages
Book Rating : 4.1/5 (187 download)
Download or read book Physical Chemistry written by Kurt W. Kolasinski and published by John Wiley & Sons. This book was released on 2016-11-14 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: In der Chemie geht es überwiegend um die Frage: Wie? Wie wird primärer Alkohol hergestellt? Durch Reaktion eines Grignard-Reagenz mit Formaldehyd. In der physikalischen Chemie lautet die Frage: Warum? Das Grignard-Reagenz und Formaldehyd tanzen auf Molekülebene. Man spricht von einem Reaktionsmechanismus, bei dem stärkere Verbindungen schwächere Verbindungen vom Parkett fegen. Wenn Sie wissen möchten, warum das so ist, ist dieses Buch genau richtig. Physical Chemistry: How Chemistry Works verfolgt einen neuen Ansatz bei der Vermittlung der Lerninhalte rund um die physikalische Chemie. Dieses moderne Lehrbuch soll Chemiestudenten im Hauptstudium für das Fachgebiet begeistern und auf die Anwendung der physikalischen Chemie in der Praxis vorbereiten. Praxisorientiert, leserfreundlich und modern sind die Beispiele, mit denen sich die physikalisch-chemischen Aspekte jedes Systems besser verstehen lassen. Studenten der anorganischen Chemie, organischen Chemie, analytischen Chemie und Biochemie erfahren alles Wissenswerte über die physikalische Chemie und wissen im Anschluss, was Synthesen, intermolekularen Wechselwirkungen und Materialeigenschaften sind. Studenten, die sich eingehender mit der physikalischen Chemie beschäftigen möchten, erleichtert dieses Lehrbuch diesen Schritt, denn es zeigt auch die Grenzen der Forschung auf.
Author : Einar Lindholm
Publisher : Springer Science & Business Media
ISBN 13 : 3642455956
Total Pages : 301 pages
Book Rating : 4.6/5 (424 download)
Download or read book Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.
Author : Keith Yates
Publisher : Elsevier
ISBN 13 : 0323152996
Total Pages : 384 pages
Book Rating : 4.3/5 (231 download)
Download or read book Hückel Molecular Orbital Theory written by Keith Yates and published by Elsevier. This book was released on 2012-12-02 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.
Author : Norman H. March
Publisher : Springer Science & Business Media
ISBN 13 : 1475796463
Total Pages : 406 pages
Book Rating : 4.4/5 (757 download)
Download or read book Chemical Physics of Free Molecules written by Norman H. March and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this introductory chemical physics textbook, the authors discuss the interactions, bonding, electron density, and experimental techniques of free molecules, and apply spectroscopic methods to determine molecular parameters, dynamics, and chemical reactions.
Author : A Duncan
Publisher : Elsevier
ISBN 13 : 0323161065
Total Pages : 132 pages
Book Rating : 4.3/5 (231 download)
Download or read book Rydberg Series in Atoms and Molecules written by A Duncan and published by Elsevier. This book was released on 2012-12-02 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rydberg Series in Atoms and Molecules deals with the Rydberg states of atomic and molecular systems. Rydberg series in atomic spectra and of diatomic molecules are examined, along with Rydberg terms of polyatomic molecules such as hydrocarbons with triple bonds, hydrocarbon molecules with double bonds, and benzene and benzene derivatives. Comprised of four chapters, this book begins with an overview of the spectrum of the hydrogen atom, along with some elementary and useful concepts and definitions. Some difficulties in the classification of excited states of simple molecules into Rydberg and non-Rydberg states are highlighted. The next chapter considers Rydberg series in atomic spectra and theoretical methods for quantitative description of atomic structures. One-electron models for Rydberg terms are also described, together with Rydberg series of diatomic molecules such as N2 and O2, CO and NO, and bromine and iodine. The final chapter is devoted to Rydberg terms of polyatomic molecules including hydrocarbons with triple and double bonds; benzene and benzene derivatives; hydrides with central atom; saturated hydrocarbons; and aldehydes and ketones. This monograph is written primarily for both students and nonspecialists.
Author : Felix Franks
Publisher : Springer Science & Business Media
ISBN 13 : 146848334X
Total Pages : 610 pages
Book Rating : 4.4/5 (684 download)
Download or read book The Physics and Physical Chemistry of Water written by Felix Franks and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: to arrive at some temporary consensus model or models; and to present reliable physical data pertaining to water under a range of conditions, i.e., "Dorsey revisited," albeit on a less ambitious scale. I should like to acknowledge a debt of gratitude to several of my col leagues, to Prof. D. J. G. Ives and Prof. Robert L. Kay for valuable guidance and active encouragement, to the contributors to this volume for their willing cooperation, and to my wife and daughters for the understanding shown to a husband and father who hid in his study for many an evening. My very special thanks go to Mrs. Joyce Johnson, who did all the cor respondence and much of the arduous editorial work with her usual cheerful efficiency. F. FRANKS Biophysics Division Unilever Research Laboratory ColworthjWelwyn Colworth House, Sharnbrook, Bedford March 1972 Contents Chapter 1 Introduction-Water, the Unique Chemical F. Franks I. lntroduction ........................................ . 2. The Occurrence and Distribution of Water on the Earth 2 3. Water and Life ...................................... 4 4. The Scientific Study of Water-A Short History ........ 8 5. The Place of Water among Liquids . . . . . . . . . . . . . . . 13 . . . . . Chapter 2 The Water Moleeule C. W. Kern and M. Karplus 1. Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 . . . . . . . . . . 2. Principles of Structure and Spectra: The Born-Oppenheimer Separation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 . . . . . . . . . . . . 3. The Electronic Motion ............................... 26 3.1. The Ground Electronic State of Water ............ 31 3.2. The Excited Electronic States of Water ........... 50 4. The Nuclear Motion ................................. 52 5. External-Field Effects ................................. 70 5.1. Perturbed Hartree-Fock Method . . . . . . . . . . . . . . . 74 . . .
Author : Karin W. Megerle
Publisher :
ISBN 13 :
Total Pages : 104 pages
Book Rating : 4.:/5 (19 download)
Download or read book Indo and Cndo Approximate Molecular Orbital Calculations for Organic Systems written by Karin W. Megerle and published by . This book was released on 1973 with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Luciano Colombo
Publisher : IOP ebooks
ISBN 13 : 9780750357326
Total Pages : 0 pages
Book Rating : 4.3/5 (573 download)
Download or read book Atomic and Molecular Physics written by Luciano Colombo and published by IOP ebooks. This book was released on 2023-10-09 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second edition course text introduces the fundamental quantum physics of atoms and molecules. With revised and extended content, this book is the first volume in a series of three aiming to present a broad coverage of atomic, molecular, solid-state and statistical physics. Divided into three parts, the first provides a historical perspective leading to the contemporary view of atomic and molecular physics, outlining the principles of non-relativistic quantum mechanics. The second covers the physical description of atoms and their interaction with radiation, whilst the third deals with molecular physics. The book's pedagogical features include conceptual layout sections that define the goals of each chapter, a simplified but rigorous mathematical apparatus, and a thorough discussion of approximations used to develop the adopted physical models. Key Features Fills a gap for a self-contained undergraduate textbook in atomic and molecular physics Is tailored for a one-semester course Focuses on a selected set of topics, whilst also providing substantial, in-depth coverage of the subject Emphasises phenomenology rather than mathematics/formalism Uses various pedagogical features, including end-of-chapter exercises with solutions
Author : V.P. Gupta
Publisher : Academic Press
ISBN 13 : 0128035013
Total Pages : 480 pages
Book Rating : 4.1/5 (28 download)
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Author : Peter W. Atkins
Publisher : Oxford University Press
ISBN 13 : 0199541426
Total Pages : 552 pages
Book Rating : 4.1/5 (995 download)
Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
