Radiation Induced Molecular Phenomena in Nucleic Acids

Radiation Induced Molecular Phenomena in Nucleic Acids
A Comprehensive Theoretical and Experimental Analysis

Edited by
Manoj K. Shukla and Jerzy Leszczynski
Jackson State University,
Jackson, MS, U.S.A.
Springer Science+Business Media B.V. (2008)

CONTENTS
Preface ix

1 Radiation Induced Molecular Phenomena in Nucleic Acids:
A Brief Introduction 1
Manoj K. Shukla and Jerzy Leszczynski

2 Single-Reference Methods for Excited States in Molecules
and Polymers 15
So Hirata, Peng-Dong Fan, Toru Shiozaki, and Yasuteru Shigeta

3 An Introduction to Equation-of-Motion and Linear-Response
Coupled-Cluster Methods for Electronically Excited States
of Molecules 65
John D. Watts

4 Exploring Photobiology and Biospectroscopy with the SAC-CI
(Symmetry-Adapted Cluster-Configuration Interaction) Method 93
Jun-ya Hasegawa and Hiroshi Nakatsuji

5 Multiconfigurational Quantum Chemistry for Ground
and Excited States 125
Björn O. Roos

6 Relativistic Multireference Perturbation Theory: Complete
Active-Space Second-Order Perturbation Theory (CASPT2)
with the Four-Component Dirac Hamiltonian 157
Minori Abe, Geetha Gopakmar, Takahito Nakajima,
and Kimihiko Hirao

7 Structure and Properties of Molecular Solutes in Electronic
Excited States: A Polarizable Continuum Model Approach
Based on the Time-Dependent Density Functional Theory 179
Roberto Cammi and Benedetta Mennucci

8 Nonadiabatic Excited-State Dynamics of Aromatic
Heterocycles: Toward the Time-Resolved Simulation
of Nucleobases 209
Mario Barbatti, Bernhard Sellner, Adélia J. A. Aquino, and
Hans Lischka

9 Excited-State Structural Dynamics of Nucleic Acids
and Their Components 237
Brant E. Billinghurst, Sulayman A. Oladepo, and Glen R. Loppnow

10 Ultrafast Radiationless Decay in Nucleic Acids: Insights from
Nonadiabatic Ab Initio Molecular Dynamics 265
Nikos L. Doltsinis, Phineus R. L. Markwick, Harald Nieber, and
Holger Langer

11 Decay Pathways of Pyrimidine Bases: From Gas Phase
to Solution 301
Wei Kong, Yonggang He, and Chengyin Wu

12 Isolated DNA Base Pairs, Interplay Between Theory
and Experiment 323
Mattanjah S. de Vries

13 Isolated Guanine: Tautomerism, Spectroscopy and Excited State
Dynamics 343
Michel Mons, Iliana Dimicoli, and F. Piuzzi

14 Computational Study of UV-Induced Excitations
of DNA Fragments 369
Manoj K. Shukla and Jerzy Leszczynski

15 Non-Adiabatic Photoprocesses of Fundamental Importance
to Chemistry: From Electronic Relaxation of DNA Bases
to Intramolecular Charge Transfer in Electron Donor-Acceptor
Molecules 395
Marek Z. Zgierski, Takashige Fujiwara, and Edward C. Lim

16 Photostability and Photoreactivity in Biomolecules: Quantum
Chemistry of Nucleic Acid Base Monomers and Dimers 435
Luis Serrano-Andrés and Manuela Merchán

17 Computational Modeling of Cytosine Photophysics
and Photochemistry: From the Gas Phase to DNA 473
Luis Blancafort, Michael J. Bearpark, and Michael A. Robb

18 From the Primary Radiation Induced Radicals in DNA
Constituents to Strand Breaks: Low Temperature EPR/ENDOR
Studies 493
David M. Close

19 Low Energy Electron Damage to DNA 531
Léon Sanche

20 Radiation Effects on DNA: Theoretical Investigations
of Electron, Hole and Excitation Pathways to DNA Damage 577
Anil Kumar and Michael D. Sevilla

21 Stable Valence Anions of Nucleic Acid Bases and DNA Strand
Breaks Induced by Low Energy Electrons 619
Janusz Rak, Kamil Mazurkiewicz, Monika Kobyłecka, Piotr Storoniak,
Maciej Haranczyk, Iwona D abkowska, Rafał A. Bachorz, Maciej
Gutowski, Dunja Radisic, Sarah T. Stokes, Soren N. Eustis, Di Wang,
Xiang Li, Yeon Jae Ko, and Kit H. Bowen

Index 669