Theoretical Chemistry Advances and Perspectives V3 PDF Download
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Author: Henry Eyring
Publisher: Elsevier
ISBN: 0323159001
Category : Science
Languages : en
Pages : 252
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Book Description
Theoretical Chemistry: Advances and Perspectives, Volume 3 compiles studies that review all aspects of theoretical chemistry. This book begins by discussing the developments which have made the ab initio investigation of molecular ions feasible, followed by a treatment on classical equilibrium thermodynamics. The significant structure theory of liquids, structure of fluid 4He by means of zero and nonzero temperatures, and radial distribution function are also considered. This volume concludes with a description on various types of proton transfer reactions in water, explaining how the great speed of such reactions are intimately associated with the unusual hydrogen-bond structure that characterizes liquid water. This publication is valuable to theoretical chemists and students concerned with the mathematical description of chemistry.
Author: Henry Eyring
Publisher: Elsevier
ISBN: 0323159001
Category : Science
Languages : en
Pages : 252
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Book Description
Theoretical Chemistry: Advances and Perspectives, Volume 3 compiles studies that review all aspects of theoretical chemistry. This book begins by discussing the developments which have made the ab initio investigation of molecular ions feasible, followed by a treatment on classical equilibrium thermodynamics. The significant structure theory of liquids, structure of fluid 4He by means of zero and nonzero temperatures, and radial distribution function are also considered. This volume concludes with a description on various types of proton transfer reactions in water, explaining how the great speed of such reactions are intimately associated with the unusual hydrogen-bond structure that characterizes liquid water. This publication is valuable to theoretical chemists and students concerned with the mathematical description of chemistry.
Author: Henry Eyring
Publisher:
ISBN: 9780126819038
Category : SCIENCE
Languages : en
Pages : 239
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Book Description
Theoretical Chemistry Advances and Perspectives V3...
Author: Henry Eyring
Publisher: Elsevier
ISBN: 0323156568
Category : Science
Languages : en
Pages : 311
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Book Description
Theoretical Chemistry: Advances and Perspectives, Volume 2 covers all aspects of theoretical chemistry. This book reviews the techniques that have been proven successful in the study of interatomic potentials in order to describe the interactions between complex molecules. The ground state properties of the interacting electron gas when a magnetic field is present are also elaborated, followed by a discussion on the Gellman-Brueckner-Macke theory of the correlation energy that has applications in atomic and molecular systems. This volume considers the instability of the Hartree-Fock ground state in a magnetic field and very high magnetic fields that are pertinent to the structure of matter in collapsed stellar objects. The electron-hole plasma in certain highly-doped semiconductors and many-electron correlation problem are likewise included. This publication is a good reference for students and researchers conducting work on the mathematical description of chemistry.
Author: Taku Onishi
Publisher: Springer Nature
ISBN: 9811500061
Category : Science
Languages : en
Pages : 547
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Book Description
This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Author: Christopher Cramer
Publisher: Springer Science & Business Media
ISBN: 3662104210
Category : Science
Languages : en
Pages : 205
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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: Ian W M Smith
Publisher: Royal Society of Chemistry
ISBN: 1847550002
Category : Science
Languages : en
Pages : 386
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Book Description
Compiled to celebrate the centenary of the founding of the Faraday Society in 1903, this collection presents some of the key papers published in Faraday journals over the past one hundred years. The feature articles were all written by leaders in their field, including a number of Nobel Prize winners such as Lord George Porter and John Pople, and cover a breadth of topics demonstrating the wide range of scientific fields which the Faraday Society, and now the RSC Faraday Division, seek to promote. Topics include: Intermolecular Forces; Ultrafast Processes; Astrophysical Chemistry; Polymers; and Electrochemistry. Each article is accompanied by a commentary which puts it in context, describes its influence and shows how the field has developed since its publication. 100 Years of Physical Chemistry: A Collection of Landmark Papers will be welcomed by anyone interested in the historical development of physical chemistry, and will be a valued addition to any library shelf.
Author: Ruben Pauncz
Publisher: Springer Science & Business Media
ISBN: 1468485261
Category : Science
Languages : en
Pages : 374
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Book Description
The aim of this book is to give a comprehensive treatment of the different methods for the construction of spin eigenfunctions and to show their interrelations. The ultimate goal is the construction of an antisymmetric many-electron wave function that has both spatial and spin parts and the calculation of the matrix elements of the Hamiltonian over the total wave function. The representations of the symmetric group playa central role both in the construction of spin functions and in the calculation of the matrix elements of the Hamiltonian, so this subject will be treated in detail. We shall restrict the treatment to spin-independent Hamiltonians; in this case the spin does not have a direct role in the energy expression, but the choice of spin functions influences the form of spatial functions through the antisymmetry principle; the spatial functions determine the energy of the system. We shall also present the "spin-free quantum chemistry" approach of Matsen and co-workers, in which one starts immediately with the construction of spatial functions that have the correct permutational symmetries. By presenting both the conventional and the spin-free approach, one gains a better understanding of certain aspects of the elec tronic correlation problem. The latest advance in the calculation of the matrix elements of the Hamiltonian is the use of the representations of the unitary group, so this will be the last subject. It is a pleasant task to thank all those who helped in writing this book.
Author: Philip Coppens
Publisher: International Union of Crystallography
ISBN: 0195356942
Category : Science
Languages : en
Pages : 373
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Book Description
This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.
Author: William L Hase
Publisher: Elsevier
ISBN: 1483283623
Category : Science
Languages : en
Pages : 329
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Book Description
Advances in Classical Trajectory Methods, Volume 2: Dynamics of Ion-Molecule Complexes is a seven-chapter text that covers the considerable advances in the experimental and theoretical aspects of ion-molecular complexes, with particular emphasis on the dynamics and kinetics of their formation and ensuing unimolecular dissociation. This text also considers the development and testing of theoretical models for these formation and decomposition processes. The opening chapters discuss photoelectron photoion coincidence, ion cyclotron resonance, and crossed molecular beam studies of metastable ion-molecule complexes formed in ion-molecule collisions. These experimental studies involve comparisons with the predictions of statistical models, such as the Rice-Ramsperger-Kassel-Marcus and phase space theories, and comparisons with the reaction dynamics predicted by classical trajectory calculations. The succeeding chapter describes the double-well model for ion-molecular reactions taking place on a potential energy surface with a central barrier that separates two potential energy minima. These topics are followed by reviews of the quantum chemical calculation and reaction path Hamiltonian analysis of SN2 reactions, the transition state theory for ion-dipole and ion-quadrupole capture, and the capture and dynamical models for ion-molecule association to form a complex. The remaining chapters consider the temperature dependence of ion-molecule reactions, which proceed on a surface with many potential energy minima, specifically the ability to establish asymptotic limits for the reaction efficiency dependent upon the number of potential minima and the above relative probabilities. This book is of great value to experimental and theoretical chemists and physicists.
Author: Martin Quack
Publisher: John Wiley & Sons
ISBN: 0470066539
Category : Science
Languages : en
Pages : 2236
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Book Description
The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications
