The Electronic Spectroscopy of Transition Metal Diatomic Molecules Modeled with Semiempirical Quantum Chemistry PDF Download

Author: Ted A. O'Brien
Publisher:
ISBN:
Category :
Languages : en
Pages : 18

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Author: Isaac B. Bersuker
Publisher: John Wiley & Sons
ISBN: 0470920858
Category : Science
Languages : en
Pages : 658

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Book Description
With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

Author: David Michael P. Mingos
Publisher: Springer Science & Business Media
ISBN: 3642273785
Category : Science
Languages : en
Pages : 247

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T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B.T Sutcliffe: Chemistry as a “Manifestation of Quantum Phenomena” and the Born–Oppenheimer Approximation?- A.J. McCaffery: From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum.- M. Atanasov, D. Ganyushin, K. Sivalingam and F. Neese: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions.- R.S. Berry and B.M. Smirnov: The Phase Rule: Beyond Myopia to Understanding.

Author: Michael Callahan McCarthy
Publisher:
ISBN:
Category :
Languages : en
Pages : 484

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Author: Hartmut Yersin
Publisher: Springer Science & Business Media
ISBN: 9783540629221
Category : Science
Languages : en
Pages : 276

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The unique properties and applications of transition metal compounds have long fascinated both physicists and chemists. This volume presents theoretical and experimental studies for a deeper understanding of the electronic and vibronic properties of these compounds. In particular, an introduction into properties of spin sublevels of dd*, dÂ*, and ÂÂ* states is given, and a modern ligand field theory based on the Angular Overlap Model is presented. In experimental case studies it is shown how to characterize different types of electronic transitions using modern methods of laser spectroscopy. Consequences of spin-orbit coupling, zero-field splittings, spin-lattice relaxations, chromophore-matrix interactions, Herzberg-Teller/Franck-Condon activities, and localization/delocalization properties are treated.

Author: Dimitrios A. Pantazis
Publisher:
ISBN: 9781788014243
Category : Science
Languages : en
Pages : 500

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The combination of spectroscopy and theory has developed considerably in the past two decades. Computational techniques and theoretical analysis to extract electronic structure information from spectroscopy has become a crucial aspect of modern research in chemistry and materials science. This book provides a comprehensive and up-to-date resource on spectroscopic methods used in transition metal chemistry and explains the relationships between experimental techniques and electronic structure. Chapters cover topics including computational chemistry; ligand field theory; magnetochemistry; and optical, vibrational, NMR and EPR spectroscopy. Edited and written by world experts in the field, this unique volume is valuable to students of all levels and serves as a reference for researchers in physical inorganic chemistry, (bio)inorganic chemistry and spectroscopy.

Author: David Michael P. Mingos
Publisher: Springer Science & Business Media
ISBN: 3642273696
Category : Science
Languages : en
Pages : 227

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J.P. Dahl: Carl Johan Ballhausen (1926–2010).- J.R. Winkler and H.B. Gray: Electronic Structures of Oxo-Metal Ions.- C.D. Flint: Early Days in Kemisk Laboratorium IV and Later Studies.- J.H. Palmer: Transition Metal Corrole Coordination Chemistry. A Review Focusing on Electronic Structural Studies.- W.C. Trogler: Chemical Sensing with Semiconducting Metal Phthalocyanines.- K.M. Lancaster: Biological Outer-Sphere Coordination.- R.K. Hocking and E.I. Solomon: Ligand Field and Molecular Orbital Theories of Transition Metal X-ray Absorption Edge Transitions.- K.B. Møller and N.E. Henriksen: Time-resolved X-ray diffraction: The dynamics of the chemical bond.

Author: Sébastien Villaume
Publisher:
ISBN:
Category :
Languages : en
Pages : 138

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Electronic spectroscopy and photochemistry of small transition metal complexes studied via Coupled Cluster calculations and wavepacket propagation. The scope of this thesis in computational and theoretical chemistry is the study of the electronic spectroscopy and the photochemistry of transition metal compounds. These molecules are characterized by a high density of electronic excited states of different nature in the UV-Visible energy window. The relative position and the character of these excited states are controlled by the nature of the metal center and surrounding ligands which influence light-induced reactivity. The theoretical study of the photochemistry of these systems requires approaches based on highly correlated methods of quantum chemistry. The first part of the thesis describes quantum chemical methods and quantum dynamical formalism used in this work. The second chapter presents the study of the intramolecular rearrangement in trifluorophosphorane PH2F3. The third part focuses on the electronic spectroscopy of Cr(CO)6 the photodissociation processes that lead to the departure of a carbonyl. The fourth chapter deals with the detailed study of the electronic structure of the MCH+2 (M=Fe, Co, Ni) series. The fifth part is dedicated to the absorption and emission spectroscopy of a metal to ligand charge transfer states of HRe(CO)3(H-DAB). The last part is devoted to the photochemistry of RCo(CO)4 (R=H, CH3) studied via ab initio and TD-DFT calculations and a quantum dynamical simulation of the competitive photodissociation of axial ligands CO and H in the case oh HCo(CO)4.

Author: Bert M. Weckhuysen
Publisher: Leuven University Press
ISBN: 9789058670250
Category : Science
Languages : en
Pages : 312

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Book Description
Chemical industries are based on catalytic processes as both bulk and fine chemicals are often produced with heterogeneous catalysts. Transition metal ions dispersed on high-surface area inorganic solids are very important catalysts and a full characterization of these materials requires a profound knowledge of the oxidation state, coordination environment and dispersion of the metal ions on the catalyst surface. Such information can only be obtained by using a combination of complementary spectroscopic techniques. 'Spectroscopy of Transition metal ions on Surfaces' serves as an introduction to some of the most important spectroscopic techniques nowadays used for studying the chemistry and catalytic properties of transition metal ions on surfaces. The basic principles and the strengths and weaknesses of continuous wave electron spin resonance, pulsed electron spin resonance, solid state nuclear magnetic resonance, infrared spectroscopy, Raman spectroscopy, diffuse reflectance spectroscopy and X-ray photoelectron spectroscopy are critically reviewed by internationally recognized experts. This gives the reader a solid background for judging literature results and for planning and conducting his/her own experiments. Each chapter closes with several relevant examples mainly from the recent literature. In addition, the use of in situ techniques and chemometrical techniques has been included because of its growing importance in catalyst characterization. As a consequence, the book has been written as a text not only for graduate students, but also for anyone else who is new in the field and wants a recent update. The following scientists have contributed to this textbook: Br.

Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 884

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