A computational strategy for organic photochemistry

Reviews in Computational Chemistry

Volumn 15, Issue , 2000, Pages 87-146

  Robb, Michael A ^a   Garavelli, Marco ^a   Olivucci, Massimo ^b   Bernardi, Fernando ^c  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF SIENA   (Italy)

^c UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034376017     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (114)

1. D. G. Truhlar and M. S. Gordon, Science, 249, 491 (1990). From Force-Fields to Dynamics - Classical and Quantal Paths.
2. A. H. Zewail, J. Phys. Chem., 100, 12701 (1996). Femtochemistry: Recent Progress in Studies of Dynamics and Control of Reactions and Their Transition States.
3. M. O. Trulson and R. A. Mathies, J. Phys. Chem., 94, 5741 (1990). Excited-State Structure and Dynamics of Isoprene from Absolute Resonance Raman Intensities.
4. P. J. Reid, S. J. Doig, S. D. Wickham, and R. A. Mathies, J. Am. Chem. Soc., 115, 4754 (1993), and references cited therein. Photochemical Ring-Opening Reactions Are Complete in Picoseconds - A Time-Resolved UV Resonance Raman Study of 1,3-Cyclohexadiene.
5. S. Pullen, L. A. Walker II, B. Donovan, and R. J. Sension, Chem. Phys. Lett., 242, 415 (1995). Femtosecond Transient Absorption Study of the Ring-Opening Reaction of 1,3-Cyclohexadiene.
6. D. R. Cyr and C. C. Hayden, J. Chem. Phys., 104, 771 (1996). Femtosecond Time-Resolved Photoionization and Photoelectron-Spectroscopy Studies of Ultrafast Internal Conversion in 1,3,5-Hexatriene.
7. H. Kandori, Y. Katsuta, M. Ito, and H. Sasabe, J. Am. Chem. Soc., 115, 2669 (1995). Femtosecond Fluorescence Study of the Rhodopsin Chromophore in Solution.
8. Q. Wang, R. W. Schoenlein, L. A. Peteanu, R. A. Mathies, and C. V. Shank, Science, 266, 422 (1994). Vibrationally Coherent Photochemistry in the Femtosecond Primary Event of Vision.
9. A. Gilbert and J. Baggott, Essentials of Molecular Photochemistry, Blackwell Scientific Publications, Oxford, 1991.
10. J. Michl and V. Bonacic-Koutecky, Electronic Aspects of Organic Photochemistry, Wiley, New York, 1990.
11. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules, VCH Publishers, New York, 1994.
12. B. O. Roos, in Advances in Chemical Physysics (Ab Initio Methods in Quantum Chemistry - II), K. P. Lawley, Ed., Wiley, New York, 1987, Vol. 69, pp. 399-446. The Complete Active Space Self Consistent Field Method and Its Applications in Electronic Structure Calculations.
13. M. Desouter-Lecomte and J. C. Lorquet, J. Chem. Phys., 71, 4391 (1979). Nonadiabatic Interactions in Unimolecular Decay. IV. Transition Probability as a Function of the Massey Parameter.
14. F. Bernardi, M. Olivucci, and M. A. Robb, Chem. Soc. Rev., 25, 321 (1996). Potential Energy Surface Crossings in Organic Photochemistry.
15. F. Bernardi, M. Olivucci, J. Michl, and M. A. Robb, Spectrum, 9, 1 (1997). Conical Intersections in the Theory of Organic Singlet Photochemistry.
16. D. R. Yarkony, Acc. Chem. Res., 31, 511 (1998). Conical Intersections: Diabolical and Often Misunderstood.
17. D. R. Yarkony, J. Phys. Chem., 100, 18612 (1996). Current Issues in Nonadiabatic Chemistry.
18. W. T. A. M. Van der Lugt and L. J. Oosteroff, J. Am. Chem. Soc., 91, 6042 (1969). Symmetry Control and Photoinduced Reactions.
19. E. Teller, Isr. J. Chem., 7, 227 (1969). Internal Conversion in Polyatomic Molecules.
20. H. E. Zimmerman, J. Am. Chem. Soc., 88, 1566 (1966). Molecular Orbital Correlation Diagrams, Möbius Systems, and Factors Controlling Ground- and Excited-State Reactions. II.
21. J. Michl, Mol. Photochem., 4, 243 (1972). Photochemical Reactions of Large Molecules. I. A Simple Physical Model of Photochemical Reactivity.
22. W. Fuss, K. L. Kompa, S. Lochbrunner, and A. M. Muller, Chem. Phys., 232, 174 (1998). Pathway Approach to Ultrafast Photochemistry: Potential Surfaces, Conical Intersections and Isomerizations of Small Polyenes.
23. B. E. Kohler, Chem. Rev., 93, 41 (1993). Octatetraene Photoisomerization.
24. g State of trans,trans-1,3,5,7-Octatetraene in Free Jet Expansions.
25. 2 Photochemical Reactions of Benzene.
26. 1 State Decays via a Conical Intersection: A CASSCF Study with MMVB Dynamics.
27. P. Celani, M. Garavelli, S. Ottani, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc., 117, 11584 (1995). Molecular Trigger for the Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons.
28. M. Garavelli, P. Celani, N. Yamamoto, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc., 118, 11656 (1996). The Structure of the Nonadiabatic Photochemical trans → cis Isomerization Channel in all-trans Octatetraene.
29. g) Reaction Path for all-trans-Hexa-1,3,5-triene.
30. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc., 116, 2121 (1994). An MC-SCF Study of the (Photochemical) Paterno-Buchi Reaction.
31. M. Reguero, M. Olivucci, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc., 116, 2103 (1994), and references cited therein. Excited State Potential Surface Crossings in Acrolein: A Model for Understanding the Photophysics and Photochemistry of αβ-Enones.
32. S. Wilsey, M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc., 118, 176 (1996). The Mechanism of the Oxa-di-π-methane and [1,3]-Acyl Sigmatropic Rearrangements of βγ-Enones: A Theoretical Study.
33. N. Yamamoto, F. Bernardi, A. Bottoni, M. Olivucci, M. A. Robb, and S. Wilsey, J. Am. Chem. Soc., 116, 2064 (1994), and references cited therein. Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study.
34. S. Wilsey, M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc., 118, 4469 (1996). The Role of Degenerate Biradicals in the Photorearrangement of Acykyclopropenes to Furans.
35. P. Celani, F. Bernardi, M. Olivucci, and M. A. Robb, J. Chem. Phys., 102, 5733 (1995). Excited-State Reaction Pathways for s-cis-Buta-1,3-diene.
36. 1 Cyclohexa-1,3-diene? A CAS-SCF Study of the Cyclohexadiene/Hexatriene Photochemical Interconversion.
37. 2(+) Protonated Schiff Base: An Ab-Initio "Minimal" Model for Retinal Photoisomerization.
38. T. Vreven, F. Bernardi, M. Garavelli, M. Olivucci, M. A. Robb, and H. B. Schlegel, J. Am. Chem. Soc., 119, 12687 (1997). Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model.
39. M. Garavelli, T. Vreven, P. Celani, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc., 120, 1285 (1998). Photoisomerization Path for a Realistic Retinal Chromophore Model: The Nonatetraeniminium Cation.
40. M. Garavelli, F. Bernardi, P. Celani, M. A. Robb, and M. Olivucci, J. Photochem. Photobiol. A: Chemistry, 114, 109 (1998). Minimum Energy Paths in the Excited and Ground States of Short Protonated Schiff Bases and of the Analogous Polyenes.
41. → trans-Photoisomerization of Conjugated Dienes.
42. H. B. Schlegel, in Advances in Chemical Physysics (Ab Initio Methods in Quantum Chemistry - I), K. P. Lawley, Ed., Wiley, New York, 1987, Vol. 67, pp. 249-286, and references cited therein. Optimization of Equilibrium Geometries and Transition Structures.
43. J. B. Foresman and A. Frisch, in Exploring Chemistry with Electronic Structure Methods; and references cited therein, Gaussian, Inc., Pittsburgh, 1996, pp. 39-60. Geometry Optimizations.
44. E. Teller, J. Phys. Chem., 41, 109 (1937). The Crossing of Potential Surfaces.
45. G. Herzberg and H. C. Longuet-Higgins, Discuss. Faraday Soc., 35, 77 (1963). Intersection of Potential Energy Surfaces in Polyatomic Molecules.
46. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys., 95, 1862 (1991). Potential Energy Surfaces Near Intersections.
47. I. N. Ragazos, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett., 197, 217 (1992). Optimization and Characterisation of the Lowest Energy Point on a Conical Intersection Using an MC-SCF Lagrangian.
48. G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand, Princeton, NJ, 1967.
49. R. F. Frey and E. R. Davidson, in Advances in Molecular Electronic Structure Theory. Calculation and Characterization of Molecular Potential Energy Surfaces, T. H. Dunning, Ed., JAI Press, London, 1990, Vol. 1, pp. 213-262. The Von Neumann-Wigner and Jahn-Teller Theorems and Their Consequences.
50. M. L. McKee and M. Page, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1993, Vol. 4, pp. 35-65. Computing Reaction Pathways on Molecular Potential Energy Surfaces.
51. M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett., 223, 269 (1994). A Direct Method for the Location of the Lowest Energy Point on a Potential Surface Crossing.
52. P. Celani, M. A. Robb, M. Garavelli, F. Bernardi, and M. Olivucci, Chem. Phys. Lett., 243, 1 (1995). Geometry Optimization on a Hypersphere: Application to Finding Reaction Paths from a Conical Intersection.
53. H. Köppel, W. Domcke, and L. S. Cederbaum, in Advances in Chemical Physics, I. Prigogine and S. A. Rice, Eds., Wiley, New York, 1984, Vol. 57, pp. 59-246. Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation.
54. 0 Conical Intersection in Benzene.
55. M. A. Robb, F. Bernardi, and M. Olivucci, unpublished results, 1997.
56. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem., 96, 135 (1992). Toward a Systematic Molecular Orbital Theory for Excited States.
57. M. Nooijen and R. J. Battlett, J. Chem. Phys., 107, 6812 (1997). Similarity-Transformed Equation-of-Motion Coupled-Cluster Theory: Details, Examples, And Comparisons.
58. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial.
59. T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2000, Vol. 14, pp. 33-136. Introduction to Coupled Cluster Theory for Computational Chemist.
60. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys., 108, 4439 (1998). Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold.
61. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett., 256, 454 (1996). Treatment of Electronic Excitations Within the Adiabatic Approximation of Time-Dependent Density-Functional Theory.
62. N. Yamamoto, T. Vreven, M. A. Robb, M. J. Frisch, and H. B. Schlegel, Chem. Phys. Lett., 250, 373 (1996). A Direct Derivative MC-SCF Procedure.
63. Gaussian 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
64. MOLCAS, Version 4. K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, and P.-O. Widmark, Lund University, Sweden, 1997.
65. H. Dachsel, R. Shepard, J. Nieplocha, and R. J. Harrison, J. Comput. Chem., 18, 430 (1997). A Massively Parallel Multireference Configuration Interaction Program: The Parallel COLUMBUS Program.
66. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery J. Comput. Chem., 14, 1347 (1993). General Atomic and Molecular Electronic-Structure System.
67. D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 373-399. Appendix: Compendium of Software and Internet Tools for Computational Chemistry.
68. J. J. McDouall, K. Peasley, and M. A. Robb, Chem. Phys. Lett., 148, 183 (1988). A Simple MC-SCF Perturbation Theory: Orthogonal Valence Bond Møller-Plesset 2 (OVB-MP2).
69. K. Andersson, P. A. Malmqvist, and B. O. Roos J. Chem. Phys., 96, 1218 (1992). 2nd-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function.
70. P. M. Kozlowski, M. Dupuis, and E. R. Davidson, J. Am. Chem. Soc., 117, 774 (1995). The Cope Rearrangement Revisited with Multireference Perturbation-Theory.
71. J. E. Ridley and M. C. Zerner, Theor. Chim. Acta, 32, 111 (1973). An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines.
72. J. J. P. Stewart, J. Comput.-Aided Mol. Des., 4, 1 (1990). Special Issue: MOPAC - A Semiempirical Molecular-Orbital Program.
73. J. Bentzian and M. Klessinger, J. Org. Chem., 59, 4887 (1994). Theoretical Investigations on the Regiochemistry and Stereochemistry of the Photochemical [2+2]-Cycloaddition of Propene.
74. M. Caselli, F. Momicchioli, and G. Ponterini, Chem. Phys. Lett., 216, 41 (1993). Modeling of the cis-trans Partitioning in the Photoisomerizations of Cyanines and Stilbene Derivatives.
75. 1 State - Transient Resonance Raman Spectra of Stilbene Isotopomers and Quantum-Chemical Calculations.
76. J. Gao, in Review in Computational Chemistry, K. B. Lipkwitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, pp. 119-186. Methods and Applications of Combined Quantum Mechanical and Molecular Mechancial Potentials.
77. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc., 114, 1606 (1992). Simulation of MC-SCF Results on Covalent Organic Multi-bond Reactions: Molecular Mechanics with Valence Bond (MM-VB).
78. M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, Chem. Phys. Lett., 217, 513 (1994). Molecular Mechanics - Valence Bond Methods for Large Active Spaces: Application to Conjugated Polycyelic Hydrocarbons.
79. M. Said, D. Maynau, J. P. Malrieu, and M. A. G. Bach, J. Am. Chem. Soc., 106, 571 (1984). A Nonempirical Heisenberg Hamiltonian for the Study of Conjugated Hydrocarbons - Ground-State Conformational Studies.
80. D. Maynau, P. Durand, J. P. Duadey, and J. P. Malrieu, Phys. Rev. A, 28, 3193 (1983). Direct Determination of Effective-Hamiltonians by Wave-Operator Methods. 2. Application to Effective-Spin Interactions in π-Electron Systems.
81. P. Durand and J. P. Malrieu, in Advances in Chemical Physics (Ab Initio Methods in Quantum Chemistry - I), K. P. Lawley, Ed., Wiley, New York, 1987, Vol. 67, pp. 321-412. Effective Hamiltonians and Pseudo-Operators as Tools for Rigorous Modelling.
82. M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Phys. Chem. A, 101, 8395 (1997). Benchmarking MMVB: The Photophysics of Styrene and Indene.
83. C. Gonzalez and H. B. Schlegel J. Phys. Chem., 94, 5523 (1990). Reaction-Path Following in Mass-Weighted Internal Coordinates.
84. M. Garavelli, P. Celani, M. Fato, M. Olivucci, and M.A. Robb, J. Phys. Chem. A, 101, 2023 (1997). Relaxation Paths from a Conical Intersection: The Mechanism of Product-Formation in Cyclohexadiene/Hexatriene Photochemical Interconversion.
85. H. J. C. Jacobs, Pure Appl. Chem., 67, 63 (1995). Photochemistry of Conjugated Trienes-Vitamin D Revisited.
86. A. M. Brouwer, J. Cornelisse, and H. J. C. Jacobs, J. Photochem. Photobiol. A: Chem., 42, 117 (1988). Deuterium-Isotope Effects in the Photochemistry of 2,5-Dimethylhexatrienes and 2,5-di-tert-Butyl-1,3,5-hexatrienes.
87. A. M. Brouwer, J. Cornelisse, and H. J. C. Jacobs, J. Photochem. Photobiol. A: Chem., 42, 313 (1988). Photochemistry of 2,5-Dimethyl and 2,5-di-tert-Buryl-1,3,5-hexatrienes - Conformation and Reactivity - A Quantitative Study.
88. B. Matuszewski, A. W. Burgstahler, and R. S. Givens, J. Am. Chem. Soc., 104, 6875 (1982). Preservation of Chirality in the Photochemical Interconversion of trans-Δ-1,3-Hexalin and trans,cis,trans-Cyclodeca-1,3,5-triene.
89. 3,5(10)-hexalins.
90. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular-Dynamics and Density-Functional Theory.
91. + System.
92. 2.
93. 2 (v′, j′, θ).
94. 1 Decay Be Controlled? A CASSCF Study with MMVB Dynamics.
95. T. S. Rose, M. J. Rosker, and A. H. Zewail, J. Chem. Phys., 91, 7415 (1989). Femtosecond Real-Time Probing of Reactions. 4. The Reactions of Alkali-Halides.
96. M. J. Rosker, M. Dantus, and A. H. Zewail, J. Chem. Phys., 91, 6113 (1989). Femtosecond Real-Time Probing of Reactions. 1. The Technique.
97. T. J. Martinez, M. Ben-Nun, and G. Askenazi, J. Chem. Phys., 104, 2847 (1996). Classical Quantal Method for Multistate Dynamics - A Computational Study.
98. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem., 100, 7884 (1996). Multi-Electronic-State Molecular-Dynamics - A Wave-Function Approach with Applications.
99. S. Klein, M. J. Bearpark, B. R. Smith, M. A. Robb, M. Olivucci, and F. Bernardi, Chem. Phys. Lett., 293, 259 (1998). Mixed State "On the Fly" Nonadiabatic Dynamics: The Role of the Conical Intersection Topology.
100. 3+ Cluster Ions.
101. U. Manthe and H. Koppel, J. Chem. Phys., 93, 1658 (1990). Dynamics on Potential-Energy Surfaces with a Conical Intersection - Adiabatic, Intermediate, and Diabatic Behavior.
102. M. N. R. Ashfold, S. G. Clement, J. D. Howe, and C. M. Western, J. Chem. Soc., Faraday Trans., 89, 1153 (1993). Multiphoton Ionization Spectroscopy of Free-Radical Species.
103. V. Vaida, Acc. Chem. Res., 19, 114 (1986). Electronic Absorption-Spectroscopy of Jet-Cooled Molecules.
104. 2 Electronic States.
105. C. A. Mead and D. G. Truhlar, J. Chem. Phys., 70, 2284 (1979). On the Determination of Born-Oppenheimer Nuclear Motion Wave Functions Including Complications Due to Conical Intersection and Identical Nuclei.
106. N. Yamamoto, M. Olivucci, P. Celani, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc., 120, 2391 (1998). An MC-SCF/MP2 Study of Photochemistry of 2,3-Diazabicyclo[2.2.1]hept-2 ene.
107. W. M. Nau, G. Greiner, J. Wall, H. Rau, M. Olivucci, and M. A. Robb, Angew. Chem. Int. Ed. Engl., 37, 98 (1998). The Mechanism for Hydrogen Abstraction by n,π* Excited Singlet States: Evidence for Thermal Activation and Deactivation Through a Conical Intersection.
108. M. Olivucci, F. Bernardi, I. N. Ragazos, and M. A. Robb, J. Am. Chem. Soc., 116, 1077 (1994). Excited State cis-trans Isomerisation of cis-Hexatriene. A CAS-SCF Study.
109. K. A. Freedman and R. S. Becker, J. Am. Chem. Soc., 108, 1245 (1986). Comparative Investigation of the Photoisomerization of the Protonated and Unprotonated Normal-Butylamine Schiff-Bases of 9-cis-Retinals, 11-cis-Retinals, 13-cis-Retinals, and all-trans-Retinals.
110. P. Du and E. R. Davidson, J. Phys. Chem., 94, 7013 (1990). Ab-Initio Study on the Excitation-Energies of the Protonated Schiff-Base of 11-cis-Retinal.
111. V. Bonacic-Koutecky, K. Schöffel, and J. Michl, Theor. Chim. Acta, 72, 459 (1987). Critically Heterosymmetric Biradicaloid Geometries of Protonated Schiff Bases - Possible Consequences for Photochemistry and Photobiology.
112. 2 Pathways for the Cyclohexadiene/Hexatriene Photochemical Interconversion.
113. W. Domcke and G. Stock, in Adv. Chem. Phys., I. Prigogine and S. A. Rice, Eds., Wiley, New York, 1997, Vol. 100, pp. 1-169. Theory of Ultrafast Nonadiabatic Excited-State Processes and Their Spectroscopic Detection in Real Time.
114. M. Garavelli, F. Bernardi, M. Olivucci, T. Vreven, S. Klein, P. Celani, and M. A. Robb, Faraday Discuss., 110, 51 (1998). Potential-Energy Surfaces for Ultrafast Photochemistry: Static and Dynamic Aspects.