Computational PhotochemistryComputational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials. * Provides an overview of computational photochemistry, dealing with principles and applications * Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials * Written by experts in computational photochemistry |
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Contents
| 1 | |
| 35 | |
Density Functional Methods for Excited States Equilibrium Structure and Electronic Spectra | 93 |
Electronic and Vibronic Spectra of Molecular Systems Models and Simulations based on Quantum Chemically Computed Molecular Parameters | 129 |
Semiclassical Nonadiabatic Trajectory Computations In Photochemistry Is The Reaction Path Enough To Understand A Photochemical Reaction Mec... | 171 |
Computation of Photochemical Reaction Mechanisms in Organic Chemistry | 191 |
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absorption accurate active space approach approximation atoms B.O. Roos band basis set Bernardi bond calculations CASPT2 CASSCF CASSCF level Chem chemical chromophore complexes Computational Chemistry configuration conical intersection correlation effects corresponding coupling covalent Cu(II decay density described determined electron correlation electronic spectra electronic structure electronic transition excitation energies experimental fluorescence Garavelli ground Hamiltonian intensity interaction isomerization Lett ligand field lowest M. A. Robb matrix mechanism mechanistic MECI Merchán mode molecule MS-CASPT2 multiconfigurational obtained Olivucci Organic Photochemistry parameters perturbation photochemical reaction photochemistry photoproducts Phys Pierloot plastocyanin potential energy surfaces problem protein quantum chemistry Raman reactant reaction coordinate relaxation Rydberg Scheme semiempirical Serrano-Andrés simulated single singlet spectroscopy spectrum spin spin-orbit studies symmetry TDDFT theoretical theory trajectory transition dipole transition dipole moment transition metal triplet valence vector vibrational vibronic vibronic coupling wave function wavefunction zeolite Zimmerman
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Page ii - Interactions P. Politzer and JS Murray (Editors) VOLUME 2 Modern Density Functional Theory: A Tool for Chemistry JM Seminario and P. Politzer (Editors) VOLUME 3 Molecular...
References to this book
Advances in Quantum Chemistry: Theory of the Interaction of Radiation with ... Limited preview - 2006 |
Bibliographic information
| Title | Computational Photochemistry Volume 16 of Theoretical and Computational Chemistry |
| Editor | Massimo Olivucci |
| Publisher | Elsevier, 2005 |
| ISBN | 0080455190, 9780080455198 |
| Length | 368 pages |
| Subjects | › › Science / Chemistry / Computational & Molecular Modeling Science / Chemistry / Physical & Theoretical Science / Physics / Optics & Light |
| Export Citation | BiBTeX EndNote RefMan |