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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.

Atomic And Molecular Spectroscopy

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Author : Rita Kakkar
language : en
Publisher: Cambridge University Press
Release Date : 2015-05-14

Atomic And Molecular Spectroscopy written by Rita Kakkar and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-14 with Science categories.

The book includes various spectroscopic techniques including atomic spectroscopy, pure rotational spectroscopy, vibrational spectroscopy of diatomic and polyatomic molecules, Raman spectroscopy and electronic spectroscopy. Solved and unsolved exercises are provided throughout the book for easy understanding and better assessment.

Methods In Computational Molecular Physics

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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Methods In Computational Molecular Physics written by Geerd H.F. Diercksen 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.

This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.

Fundamentals Of Quantum Chemistry

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Author : Michael P. Mueller
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08

Fundamentals Of Quantum Chemistry written by Michael P. Mueller 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 2007-05-08 with Science categories.

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.

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

Molecular Spectroscopy

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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-23

Molecular Spectroscopy written by Yukihiro Ozaki 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 2019-04-23 with Technology & Engineering categories.

Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Molecules And Their Spectroscopic Properties

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Author : Sergei V. Khristenko
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Molecules And Their Spectroscopic Properties written by Sergei V. Khristenko 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.

Molecules and Their Spectroscopic Properties presents a comprehensive collection of geometrical and spectroscopic constants and collisional characteristics for molecules most important in applications, with data on: energy levels, fundamental vibrational frequencies, electron and proton affinities, dipole moments and polarizabilities, ionization potentials and effective cross sections for various elementary processes occurring in laboratory and astrophysical plasmas, chemical processes, and molecular lasers. Besides the tabulated and graphical material, the most important physical notations and fundamental relationships are included, too. The up-to-date reference data presented will be useful for specialists working in molecular spectroscopy, physics of molecular collisions, and laser physics.

Molecular Spectroscopy 2 Volume Set

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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-09-03

Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki 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 2019-09-03 with Technology & Engineering categories.

Atomistic Approaches In Modern Biology

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Author : Markus Reiher
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08

Atomistic Approaches In Modern Biology written by Markus Reiher 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 2007-01-08 with Science categories.

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Computational Molecular Spectroscopy

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