Computational Photochemistry

M. Olivucci (Eds.)9780444521101, 0444521100

Computational 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.

---

Table of contents :
Content:
Foreword
Pages ix-xi
Josef Michl

Preface
Pages xiii-xv

Erratum
Page xvi

I. Computational photochemistry Original Research Article
Pages 1-33
Massimo Olivucci, Adalgisa Sinicropi

II. Ab initio methods for excited states Original Research Article
Pages 35-91
Manuela Merchán, Luis Serrano-Andrés

III. Density functional methods for excited States: Equilibrium structure and electronic spectra Original Research Article
Pages 93-128
Filipp Furche, Dmitrij Rappoport

IV. Electronic and vibronic spectra of molecular systems: Models and simulations based on quantum chemically computed molecular parameters Original Research Article
Pages 129-169
F. Negri, G. Orlandi

V. Semiclassical nonadiabatic trajectory computations in photochemistry: Is the reaction path enough to understand A photochemical reaction mechanism? Original Research Article
Pages 171-190
Graham A. Worth, Michael J. Bearpark, Michael A. Robb

VI. Computation of photochemical reaction mechanisms in organic chemistry Original Research Article
Pages 191-223
M. Garavelli, F. Bernardi, A. Cembran

VII. Computation of reaction mechanisms and dynamics in photobiology Original Research Article
Pages 225-253
Seth Olsen, Alessandro Toniolo, Chaehyuk Ko, Leslie Manohar, Kristina Lamothe, Todd J. Martinez

VIII. Development of theory with computation Original Research Article
Pages 255-278
Howard E. Zimmerman

IX. Calculations of electronic spectra of transition metal complexes Original Research Article
Pages 279-315
K. Pierloot

X. Perspectives in calculations on excited state in molecular systems Original Research Article
Pages 317-348
Björn O. Roos

Index
Pages 349-352