A New Dimension To Quantum Chemistry

Author : Yukio Yamaguchi
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 500 pages
Book Rating : 4.36/5 ( download)

DOWNLOAD NOW!

Download or read book A New Dimension to Quantum Chemistry written by Yukio Yamaguchi and published by Oxford University Press, USA. This book was released on 1994 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 480 pages
Book Rating : 4.98/5 ( download)

DOWNLOAD NOW!

Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Anne Marcovich
Publisher : OUP Oxford
ISBN 13 : 0191024015
Total Pages : 256 pages
Book Rating : 4.16/5 ( download)

DOWNLOAD NOW!

Download or read book Toward a New Dimension written by Anne Marcovich and published by OUP Oxford. This book was released on 2014-08-28 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the course of the last thirty years, the investigation of objects at the nano scale has rocketed. Nanoscale scientific research has not only powerfully affected the amount and orientation of knowledge, it has perhaps even more significantly redirected the ways in which much research work is carried out, changed scientists' methodology and reasoning processes, and influenced aspects of the structure of career trajectory and the functioning of scientific disciplines. This book identifies key historical moments and episodes in the birth and evolution of nanoscience, discusses the novel repertory of epistemological concerns of practitioners, and signals sociological propensities. As Galileo's telescope explored the moon's surface four hundred years ago, nano instrumentation now makes it possible to see the surface of single molecules. Moreover, practitioners are able to manipulate individual atoms and molecules at will to produce pre-designed synthetic materials, non-existent in nature. The combinatorial of heightened observational capacity and the tailoring of synthetic artificial materials exhibiting hitherto novel physical properties has widened and transformed the worlds of scientific knowledge and technical artefact. This book invites the question: to what extent does nanoscale scientific research constitute a kind of 'scientific revolution'?

Author : Satake & Taguchi
Publisher : Discovery Publishing House
ISBN 13 : 9788171413324
Total Pages : 334 pages
Book Rating : 4.23/5 ( download)

DOWNLOAD NOW!

Download or read book An Introduction To Quantum Chemistry written by Satake & Taguchi and published by Discovery Publishing House. This book was released on 1996 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contents: Introduction, Some Mathematical Concepts, The Classical Theory of Vibrations, Two and Three Dimensions Waves, The Quantum Hypothesis, The Bohr Model and Matter Waves, Particle Waves and Quantum Mechanics, Wave Mechanics of Sum Simple Systems, The Hydrogen Atom, The Helium Atom, Many Electron Atoms.

Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0470142057
Total Pages : 812 pages
Book Rating : 4.59/5 ( download)

DOWNLOAD NOW!

Download or read book New Methods in Computational Quantum Mechanics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 812 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Author :
Publisher : Academic Press
ISBN 13 : 0080582613
Total Pages : 417 pages
Book Rating : 4.10/5 ( download)

DOWNLOAD NOW!

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1999-10-18 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

Author : Henry F. Schaefer
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 176 pages
Book Rating : 4.23/5 ( download)

DOWNLOAD NOW!

Download or read book Quantum Chemistry written by Henry F. Schaefer and published by Oxford University Press, USA. This book was released on 1984 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Markus Reiher
Publisher : John Wiley & Sons
ISBN 13 : 3527627499
Total Pages : 692 pages
Book Rating : 4.93/5 ( download)

DOWNLOAD NOW!

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.

Author : D.R. Herschbach
Publisher : Springer Science & Business Media
ISBN 13 : 9401118361
Total Pages : 507 pages
Book Rating : 4.61/5 ( download)

DOWNLOAD NOW!

Download or read book Dimensional Scaling in Chemical Physics written by D.R. Herschbach and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dimensional scaling offers a new approach to quantum dynamical correlations. This is the first book dealing with dimensional scaling methods in the quantum theory of atoms and molecules. Appropriately, it is a multiauthor production, derived chiefly from papers presented at a workshop held in June 1991 at the Ørsted Institute in Copenhagen. Although focused on dimensional scaling, the volume includes contributions on other unorthodox methods for treating nonseparable dynamical problems and electronic correlation. In shaping the book, the editors serve three needs: an introductory tutorial for this still fledgling field; a guide to the literature; and an inventory of current research results and prospects. Part I treats basic aspects of dimensional scaling. Addressed to readers entirely unfamiliar with the subject, it provides both a qualitative overview, and a tour of elementary quantum mechanics. Part II surveys the research frontier. The eight chapters exemplify current techniques and outline results. Part III presents other methods, including nonseparable dynamics, and electron correlation in pseudomolecular excited states of atoms. Although procrustean conformity was not imposed, unifying and complementary themes are emphasized throughout the book.

Author : Tamás Veszprémi
Publisher : Springer Science & Business Media
ISBN 13 : 1461541891
Total Pages : 381 pages
Book Rating : 4.99/5 ( download)

DOWNLOAD NOW!

Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.