computational methods in photochemistrycomputational methods in photochemistry edited by andrei g....
TRANSCRIPT
Computationa lMethods i nPhotochemistr y
Andrei G . Kutateladze
Chapter 1 Some Theoretical Applications of Organi cPhotochemistry : Excited State and OpenShell Examples 1
Howard E . Zimmerman
Chapter 2 Computational Investigation of PhotochemicalReaction Mechanisms 3 1
Lluis Blancafort, Francois Ogliaro, Massimo Olivucci, Michael A .Robb, Michael J Bearpark, and Adalgisa Sinicrop i
Chapter 3 Spin-Orbit Coupling 11 1
Zdenek Havlas, Mojmir Kyvala, and Josef Michl
Chapter 4 Photochemistry from First Principles andDirect Dynamics 167
Alessandro Toniolo, Benjamin Levine, Alexis Thompson, Jaso nQuenneville, Michal Ben-Nun, Jane Owens, Seth Olsen, Lesli eManohar, and Todd J Martine z
Chapter 5 The Study of Nitrenes by Theoretica lMethods 235
Nina P. Gritsan, Matthew S. Platz, and Weston Thatcher Borden
Chapter 6 Semiempirical MR-CI Calculations forOrganic Photoreactions 357
Martin Klessinge r
Chapter 7 Natural Bond Orbital Analysis of PhotochemicalExcitation, With Illustrative Applications toVinoxy Radical 393
F. Weinhold
Chapter 8 A Theoretical Approach to Solid-State Organi cPhotochemistry : Mechanistic and ExploratoryOrganic Photochemistry 477
Howard E. Zimmerman
Index 511