Computational Spectroscopy Of Polyatomic Molecules
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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.
Computational Spectroscopy Of Polyatomic Molecules
DOWNLOAD
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.
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.
Computational Strategies For Spectroscopy
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Author : Vincenzo Barone
language : en
Publisher: John Wiley & Sons
Release Date : 2011-11-22
Computational Strategies For Spectroscopy written by Vincenzo Barone 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 2011-11-22 with Science categories.
Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
Conical Intersections
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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2004
Conical Intersections written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.
This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.
Measuring Fundamental Symmetry Violation In Polyatomic Molecules
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Author : Arian Jadbabaie
language : en
Publisher: Springer Nature
Release Date : 2025-06-16
Measuring Fundamental Symmetry Violation In Polyatomic Molecules written by Arian Jadbabaie and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-06-16 with Science categories.
This thesis presents major advances toward the realization of quantum control in complex molecules for applications in precision metrology. Polyatomic molecules engineered to be sensitive to new fundamental particles and forces are a powerful platform to search for physics beyond the Standard Model. A major limitation to this application, as well as any other relying on the complete quantum control of complex polyatomic molecules, is that fully understanding them remains a research frontier. This thesis represents several major steps toward the goal of quantum control in complex molecules, including tailored laser-driven chemistry to enhance their production, high-resolution spectroscopy to understand their structure, including the critical role of symmetry, and successful implementation of coherent quantum control. This thesis lays the foundation for fundamental studies in nuclear physics, particle physics, and physical chemistry using engineered, quantum-controlled molecules.
Computational Sciences
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Author : Ponnadurai Ramasami
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2017-10-23
Computational Sciences written by Ponnadurai Ramasami and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-23 with Science categories.
Eleven carefully selected, peer-reviewed contributions from the Virtual Conference on Computational Science (VCCS-2016) are featured in this edited book of proceedings. VCCS-2016, an annual meeting, was held online from 1st to 31st August 2016. The theme of the conference was "Computational Thinking for the Advancement of Society" and it matched the paradigm shift in the way we think. VCCS-2016 was attended by 100 participants from 20 countries. The chapters reflect a wide range of fundamental and applied research applying computational methods.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Equilibrium Molecular Structures
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Author : Jean Demaison
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Equilibrium Molecular Structures written by Jean Demaison and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Conical Intersections
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Author : Wolfgang Domcke
language : en
Publisher: World Scientific
Release Date : 2011
Conical Intersections written by Wolfgang Domcke and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.