Conical intersections : theory, computation and experiment

The concept of adiabatic electronic potential-energy surfaces, defined by the Born--Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.

A. H. ZewailM. A. RobbA. L. Sobolewski and W. DomckeS. MatsikaL. V. Poluyanov and W. DomckeS. C. AlthorpeM. S. Schuurman and D. R. YarkonyS. Faraji and S. Gómez-Carrasco and H. KöppelI. Burghardt and K. H. Hughes and R. Martinazzo and H. Tamura and E. Gindensperger and H. Köppel and L. S. CederbaumS. Yang and T. J. MartínezA. W. Jasper and D. G. TruhlarM. Barbatti and R. Shepard and H. LischkaE. Fabiano and Z. Lan and Y. Lu and W. ThielR. Mitric and J. Petersen and V. Bonacic-KouteckýY. Ohtsuki and W. DomckeT. A. A. Oliver and G. A. King and A. G. Sage and M. N. R. AshfoldM. S. Schuurman and A. StolowN. K. Schwalb and R. Siewertsen and F. Renth and F. TempsW. K. Peters and E. R. Smith and D. M. Jonas

Foreword	p. v
Preface	p. ix
Part I Fundamental Aspects and Electronic Structure	p. 1
1 Conical Intersections in Organic Photochemistry	p. 3
2 Efficient Excited-State Deactivation in Organic Chromophores and Biologically Relevant Molecules: Role of Electron and Proton Transfer Processes	p. 51
3 Three-State Conical Intersections	p. 83
4 Spin-Orbit Vibronic Coupling in Jahn-Teller Systems	p. 117
5 Symmetry Analysis of Geometric-Phase Effects in Quantum Dynamics	p. 155
Part II Dynamics at Conical Intersections	p. 195
6 Conical Intersections in Electron Photodetachment Spectroscopy: Theory and Applications	p. 197
7 Multistate Vibronic Dynamics and Multiple Conical Intersections	p. 249
8 Conical Intersections Coupled to an Environment	p. 301
9 Ab Initio Multiple Spawning: First Principles Dynamics Around Conical Intersections	p. 347
10 Non-Born-Oppenheimer Molecular Dynamics for Conical Intersections, Avoided Crossings, and Weak Interactions	p. 375
11 Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules	p. 415
12 Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods	p. 463
13 Multistate Nonadiabatic Dynamics "on the Fly" in Complex Systems and Its Control by Laser Fields	p. 497
14 Laser Control of Ultrafast Dynamics at Conical Intersections	p. 569
Part III Experimental Detection of Dynamics at Conical Intersections	p. 601
15 Exploring Nuclear Motion Through Conical Intersections in the UV Photodissociation of Azoles, Phenols and Related Systems	p. 603
16 Interrogation of Nonadiabatic Molecular Dynamics via Time-Resolved Photoelectron Spectroscopy	p. 633
17 Pump-Probe Spectroscopy of Ultrafast Vibronic Dynamics in Organic Chromophores	p. 669
18 Femtosecond Pump-Probe Polarization Spectroscopy of Vibronic Dynamics at Conical Intersections and Funnels	p. 715
Index	p. 747

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