Matrix Infrared Spectroscopy and Density Functional Theory Calculations of Novel Transition Metal-containing Molecules PDF Download
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Author: Binyong Liang
Publisher:
ISBN:
Category :
Languages : en
Pages : 536
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Book Description
Author: Binyong Liang
Publisher:
ISBN:
Category :
Languages : en
Pages : 536
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Book Description
Author: Yanying Zhao
Publisher:
ISBN:
Category : Science
Languages : en
Pages :
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Author: Ryan Patrick Dain
Publisher:
ISBN:
Category : Electronic dissertations
Languages : en
Pages : 76
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Book Description
A combination of theoretical chemistry and "action" spectroscopy has become the most used tool for the exploration of gas-phase molecular ions. In this study, density functional theory (DFT) calculations were used to test the validity of conclusions drawn from the results of a matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the structures of metal-chlorate anions. In addition to structural information, the effect of the modeling method on spectral correlation was also investigated.
Author: Angelo David Stuart Citra
Publisher:
ISBN:
Category :
Languages : en
Pages : 428
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Author: Jaan Laane
Publisher: Elsevier
ISBN: 0128112212
Category : Science
Languages : en
Pages : 788
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Book Description
Frontiers and Advances in Molecular Spectroscopy once again brings together the most eminent scientists from around the world to describe their work at the cutting-edge of molecular spectroscopy. Much of what we know about atoms, molecules and the nature of matter has been obtained using spectroscopy over the last one hundred years or so. Going far beyond the topics discussed in Jaan Laane’s earlier book on the subject, these chapters describe new methodologies and applications, instrumental developments and theory, which are taking spectroscopy into still new frontiers. The robust range of topics once again demonstrates the wide utility of spectroscopic techniques. New topics include ultrafast spectroscopy of the transition state, SERS/far-uv spectroscopy, femtosecond coherent anti-Stokes Raman spectroscopy, high-resolution laser induced fluorescence spectroscopy, Raman spectroscopy and biosensors, vibrational optical activity, ultrafast two-dimensional spectroscopy, biology with x-ray lasers, isomerization dynamics and hydrogen bonding, single molecule imaging, spectra of intermediates, matrix isolation spectroscopy and more. Covers spectroscopic investigations on the cutting edge of science Written and edited by leading experts in their respective fields Allows researchers to access a broad range of essential modern spectroscopy content from a single source rather than wading through hundreds of scattered journal articles
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 902
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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 16
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Book Description
Transition metal-molecular complexes produced in a molecular beam are mass-selected and studied with infrared laser photodissociation spectroscopy. Metal complexes with carbon monoxide, carbon dioxide, nitrogen, water, acetylene or benzene are studied for a variety of metals. The number and intensity of infrared active bands are compared to the predictions of density functional theory calculations to derive structures, spin states and coordination numbers in these systems. These studied provide new insights into subtle details of metal-molecular interactions important in heterogeneous catalysis, metal-ligand bonding and metal ion solvation.
Author:
Publisher:
ISBN:
Category : Dissertation abstracts
Languages : en
Pages : 776
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Author: William Douglas Bare
Publisher:
ISBN:
Category :
Languages : en
Pages : 726
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Author: David S. Sholl
Publisher: John Wiley & Sons
ISBN: 1118211049
Category : Science
Languages : en
Pages : 252
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Book Description
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
