International Journal of Quantum Chemistry
Author: Per-Olov Löwdin
Publisher:
Published: 1995
Total Pages: 252
ISBN-13:
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Quantum Chemistry and Dynamics of Excited States
Author: Leticia González
Publisher: John Wiley & Sons
Published: 2021-02-01
Total Pages: 52
ISBN-13: 1119417759
DOWNLOAD EBOOKAn introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Chemical Physics and Quantum Chemistry
Author:
Publisher: Academic Press
Published: 2020-09-18
Total Pages: 350
ISBN-13: 0128197587
DOWNLOAD EBOOKAdvances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry
Advances in Quantum Chemistry
Author: Per-Olov Lowdin
Publisher:
Published: 1988
Total Pages: 365
ISBN-13: 9780120348190
DOWNLOAD EBOOKAdvances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.This Volume and Volume 39 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.
Multiconfigurational Quantum Chemistry
Author: Björn O. Roos
Publisher: John Wiley & Sons
Published: 2016-08-08
Total Pages: 240
ISBN-13: 0470633468
DOWNLOAD EBOOKThe first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Quantum Chemistry
Author: Ajit Thakkar
Publisher: Morgan & Claypool Publishers
Published: 2017-10-03
Total Pages: 134
ISBN-13: 1681746387
DOWNLOAD EBOOKThis book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.
Advances in Quantum Chemistry
Author:
Publisher: Academic Press
Published: 1997-03-20
Total Pages: 392
ISBN-13: 0080582532
DOWNLOAD EBOOKAdvances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.
Density-Functional Theory of Atoms and Molecules
Author: Robert G. Parr
Publisher: Oxford University Press
Published: 1994-05-26
Total Pages: 344
ISBN-13: 0195357736
DOWNLOAD EBOOKThis book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Molecular Physics and Elements of Quantum Chemistry
Author: Hermann Haken
Publisher: Springer Science & Business Media
Published: 2013-03-09
Total Pages: 412
ISBN-13: 3662030756
DOWNLOAD EBOOKThis textbook introduces the molecular and quantum chemistry needed to understand the physical properties of molecules and their chemical bonds. It follows the authors' earlier textbook "The Physics of Atoms and Quanta" and presents both experimental and theoretical fundamentals for students in physics and physical and theoretical chemistry. The new edition treats new developments in areas such as high-resolution two-photon spectroscopy, ultrashort pulse spectroscopy, photoelectron spectroscopy, optical investigation of single molecules in condensed phase, electroluminescence, and light-emitting diodes.
Propagators in Quantum Chemistry
Author: Jan Linderberg
Publisher: John Wiley & Sons
Published: 2004-03-26
Total Pages: 282
ISBN-13: 9780471662570
DOWNLOAD EBOOKThe only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry. Advances in computer power and software packages now make it possible to calculate molecular structure, properties, spectra, and reactivity with greater predictive power. Chemical processes, especially under conditions not readily available in the laboratory, can also be much more easily studied via theory and computations. In this environment, the concept of propagators (or Green's functions) is emerging as an increasingly useful tool in the study of atomic and molecular processes. Propagators in Quantum Chemistry, Second Edition presents the theory and basic approximations of propagators in a unified manner as it provides: * A thorough introduction to propagators, and how they can be used to study atomic and molecular properties and spectra * Updated examples and technical details of the use of the propagator concept in various common approximate treatments * Problems that provide the opportunity to work out further details and applications of the theory Propagators, which are still gaining acceptance as tools in theoretical chemistry, have a long-demonstrated power and success in a number of areas including condensed matter physics. Propagators in Quantum Chemistry clearly describes the unprecedented utility and value of propagators, and explores how and why they are becoming increasingly important to scientists and researchers across the scientific spectrum.
