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Computational Spectroscopy Of Polyatomic Molecules


Computational Spectroscopy Of Polyatomic Molecules
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Computational Spectroscopy Of Polyatomic Molecules


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


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 Spectroscopy Of Polyatomic Molecules


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 Molecular Spectroscopy


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.



Quantum Chemistry And Spectroscopy


Quantum Chemistry And Spectroscopy
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Author : Thomas Engel
language : en
Publisher: Prentice Hall
Release Date : 2012

Quantum Chemistry And Spectroscopy written by Thomas Engel and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Angular momentum categories.


Engel and Reid's Quantum Chemistry and Spectroscopy gives students a contemporary and accurate overview of physical chemistry while focusing on basic principles that unite the sub-disciplines of the field. The Third Edition continues to emphasize fundamental concepts and presents cutting-edge research developments that demonstrate the vibrancy of physical chemistry today. KEY TOPICS: From Classical to Quantum Mechanics; The Schrödinger Equation; The Quantum Mechanical Postulates; Using Quantum Mechanics on Simple Systems; The Particle in the Box and the Real World; Commuting and Noncommuting Operators and the Surprising Consequences of Entanglement; A Quantum Mechanical Model for the Vibration and Rotation of Molecules; The Vibrational and Rotational Spectroscopy of Diatomic Molecules; The Hydrogen Atom; Many-Electron Atoms; Quantum States for Many- Electron Atoms and Atomic Spectroscopy; The Chemical Bond in Diatomic Molecules; Molecular Structure and Energy Levels for Polyatomic Molecules; Electronic Spectroscopy; Computational Chemistry; Molecular Symmetry; Nuclear Magnetic Resonance Spectroscopy. MARKET: A useful reference for anyone who needs to learn more about Quantum Chemistry and Spectroscopy.



The Spectra And Dynamics Of Diatomic Molecules


The Spectra And Dynamics Of Diatomic Molecules
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Author : Helene Lefebvre-Brion
language : en
Publisher: Elsevier
Release Date : 2004-04-28

The Spectra And Dynamics Of Diatomic Molecules written by Helene Lefebvre-Brion and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04-28 with Science categories.


This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's cases), construction of effective Hamiltonian matrices to represent both spectra and dynamics, terms neglected in the Born-Oppenheimer approximation (situations intermediate between Hund's cases, spectroscopic perturbations), nonlinear least squares fitting, calculation and interpretation of coupling terms, semi-classical (WKB) approximation, transition intensities and interference effects, direct photofragmentation (dissociation and ionization) and indirect photofragmentation (predissociation and autoionization) processes, visualization of intramolecular dynamics, quantum beats and wavepackets, treatment of decaying quasi-eigenstates using a complex Heff model, and concluding with some examples of polyatomic molecule dynamics. Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties. Professional spectroscopists, kinetics, ab initio theorists will appreciate the practical, simplified-model, and rigorous theoretical approaches discussed in this book. A fundamental reference for all spectra of small, gas-phase molecules It is the most up-to-date and comprehensive book on the electronic spectroscopy and dynamics of diatomic molecules The authors pioneered the development of many of the experimental methods, concepts, models, and computational schemes described in this book



Theory And Methods Of Computational Vibronic Spectroscopy


Theory And Methods Of Computational Vibronic Spectroscopy
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Author : Sergey A. Astakhov
language : en
Publisher: Nova Science Publishers
Release Date : 2009

Theory And Methods Of Computational Vibronic Spectroscopy written by Sergey A. Astakhov and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with Computers categories.


This book discusses semi-empirical approaches and parametric methods developed for modelling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented in this book show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and non-radiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.



Recent Experimental And Computational Advances In 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.



Development Of Computational Spectroscopic Methods For The Analysis Of Molecular Reactions


Development Of Computational Spectroscopic Methods For The Analysis Of Molecular Reactions
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Author : Victoria H. J. Clark
language : en
Publisher:
Release Date : 2021

Development Of Computational Spectroscopic Methods For The Analysis Of Molecular Reactions written by Victoria H. J. Clark and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021 with categories.


The overarching aim of this thesis is to develop new methodologies for the spectroscopic analysis of dissociative molecular reactions. The reversible reaction SiH2 +SiH4Si2H6 was chosen as a test system. The first ro-vibration linelist for the electronic ground state (X̃ 1A1) of SiH2 has been produced using the ExoMol procedure. The linelist is suitable for temperatures up to 2000 K, wavenumber range 0-10 000 cm−1 and rotational excitation up to J = 51. A new refined potential energy surface and a new ab initio dipole moment surface for SiH2 have been produced for the first time. Next, using the SiH2 linelist as a reference spectrum, the computational methodologies for modelling spectra of polyatomic molecules produced in reactive or dissociative environments were developed. Two approaches for modelling the disequilibrium vibrational populations are introduced: a simplistic 1D approach based on the harmonic approximation and a full 3D model incorporating accurate vibrational wavefunctions computed with the TROVE (Theoretical ROVibrational Energy) program. The developed methodologies use the accurate and extensive ro-vibrational ExoMol linelists and allow a full and systematic analysis of the vibrational spectra for dissociated species. The developed 1D methodology was used to model the emission spectra of di- and triatomic molecules formed via the dissociation of formamide, and the results compared with the experimental spectra. The fragments modelled include CO, N2 , CN, CO2 , and HCN. A further bi-temperature approach was introduced in order to fully and correctly model all fragments. The computational methodologies developed here produced an excellent agreement with experiment and our theoretical analysis is directly responsible for the determination of a experimental self-absorption within the CO2 spectrum that had remained unnoticed until this work. Finally, the SiH2 linelist was used to investigate the rotational energy level clustering of silylene for the first time, and the critical total angular momentum quantum number determined to be Jcr. ≈ 17.



Accurate Structure Determination Of Free Molecules


Accurate Structure Determination Of Free Molecules
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Author : Jean Demaison
language : en
Publisher: Springer Nature
Release Date : 2020-12-02

Accurate Structure Determination Of Free Molecules written by Jean Demaison and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-02 with Science categories.


This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.