Computational Molecular Spectroscopy
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Computational Molecular Spectroscopy
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Author : Per Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2000-11-02
Computational Molecular Spectroscopy written by Per Jensen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-11-02 with Mathematics categories.
This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.
Recent Experimental And Computational Advances In Molecular Spectroscopy
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Author : Rui Fausto
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Recent Experimental And Computational Advances In Molecular Spectroscopy written by Rui Fausto and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Computational Spectroscopy
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Author : Jörg Grunenberg
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Spectroscopy written by Jörg Grunenberg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-24 with Science categories.
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Recent Experimental And Computational Advances In Molecular Spectroscopy
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Author : Rui Fausto
language : en
Publisher:
Release Date : 1993-07-31
Recent Experimental And Computational Advances In Molecular Spectroscopy written by Rui Fausto and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-07-31 with categories.
Molecular Spectroscopy Experiment And Theory
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Author : Andrzej Koleżyński
language : en
Publisher: Springer
Release Date : 2018-10-10
Molecular Spectroscopy Experiment And Theory written by Andrzej Koleżyński and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-10 with Science categories.
This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
Advances In The Theory Of Atomic And Molecular Systems
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Author : Piotr Piecuch
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-30
Advances In The Theory Of Atomic And Molecular Systems written by Piotr Piecuch and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-30 with Science categories.
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Advances In The Theory Of Atomic And Molecular Systems
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Author : Piotr Piecuch
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-30
Advances In The Theory Of Atomic And Molecular Systems written by Piotr Piecuch and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-30 with Science categories.
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Molecular Spectroscopy
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Author : Andrzej Koleżyński
language : en
Publisher:
Release Date : 2019
Molecular Spectroscopy written by Andrzej Koleżyński and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Molecular spectroscopy categories.
This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.
Computational Spectroscopy Of Polyatomic Molecules
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Author : Sergey Yurchenko
language : en
Publisher: CRC Press
Release Date : 2023-02-18
Computational Spectroscopy Of Polyatomic Molecules written by Sergey Yurchenko and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-18 with Science categories.
This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrödinger equation to enable accurate theoretical spectroscopy of polyatomic molecules. These methods are currently used to provide important molecular data for spectroscopic studies of atmospheres of astronomical objects including solar and extrasolar planets as well as cool stars. This book has collected descriptions of quantum mechanical methods into one cohesive text, making the information more accessible to the scientific community, especially for young researchers, who would like to devote their scientific career to the field of computational molecular physics. The book addresses key aspects of the high-accuracy computational spectroscopy of the medium size polyatomic molecules. It aims to describe numerical algorithms for the construction and solution of the nuclear motion Schrödinger equations with the central idea of the modern computational spectroscopy of polyatomic molecules to include the construction of the complex kinetic energy operators (KEO) into the computation process of the numerical pipeline by evaluating the corresponding coefficients of KEO derivatives on-the-fly. The book details key aspects of variational solutions of the nuclear motion Schrödinger equations targeting high accuracy, including construction of rotational and vibrational basis functions, coordinate choice, molecular symmetry as well as of intensity calculations and refinement of potential energy functions. The goal of this book is to show how to build an accurate spectroscopic computational protocol in a pure numerical manner of a general black-box type algorithm. This book will be a valuable resource for researchers, both experts and not experts, working in the area of the computational and experimental spectroscopy; PhD students and early-career spectroscopists who would like to learn basics of the modern variational methods in the field of computational spectroscopy. It will also appeal to astrophysicists and atmospheric physicists who would like to assess data and perform calculations themselves. Key features: Supported by the latest research and based on the state-of-the-art computational methods in high-accuracy computational spectroscopy of molecules. Authored by an authority in the field. Accessible to both experts and non-experts working in the area of computational and experimental spectroscopy, in addition to graduate students.
Development And Application Of Efficient Computational Methods For Molecular Spectroscopy In Finite Magnetic Fields
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Author : Ansgar Iring Pausch
language : en
Publisher:
Release Date : 2022*
Development And Application Of Efficient Computational Methods For Molecular Spectroscopy In Finite Magnetic Fields written by Ansgar Iring Pausch and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022* with categories.
