References
- J. March, Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (McGraw-Hill Book Company, New York), 1968.
- T.H. Lowry and K. Schueler Richardson, Mechanism and Theory in Organic Chemistry (Harper & Row, New York), 1987.
- M. Born and R. Oppenheimer, Ann. Phys. 84, 457 (1927). doi: 10.1002/andp.19273892002
- H.B. Schlegel, J. Comput. Chem. 24, 1514 (2003). doi: 10.1002/jcc.10231
- E. Kraka and D. Cremer, Acc. Chem. Res. 43, 591 (2010). doi: 10.1021/ar900013p
- A.W. Jasper, S. Nangia, C. Zhu and D.G. Truhlar, Acc. Chem. Res. 39, 101 (2006). doi: 10.1021/ar040206v
- D.R. Yarkony, Chem. Rev. 112, 481 (2012). doi: 10.1021/cr2001299
- J.C. Tully, J. Chem. Phys. 137, 22A301 (2012). doi: 10.1063/1.4757762
- B.F.E. Curchod and T.J. Martínez, Chem. Rev. 118, 3305 (2018). doi: 10.1021/acs.chemrev.7b00423
- G.J. Atchity, S.S. Xantheas and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991). doi: 10.1063/1.461036
- D.R. Yarkony, Rev. Mod. Phys. 68, 985 (1996). doi: 10.1103/RevModPhys.68.985
- F. Bernardi, M. Olivucci and M.A. Robb, Chem. Soc. Rev. 25, 321 (1996). doi: 10.1039/cs9962500321
- S. Gozem, F. Melaccio, A. Valentini, M. Filatov, M. Huix-Rotllant, N. Ferré, L.M. Frutos, C. Angeli, A.I. Krylov, A.A. Granovsky, R. Lindh and M. Olivucci, J. Chem. Theory Comput. 10, 3074 (2014). doi: 10.1021/ct500154k
- D. Tuna, D. Lefrancois, Ł. Wolański, S. Gozem, I. Schapiro, T. Andruniów, A. Dreuw and M. Olivucci, J. Chem. Theory Comput. 11, 5758 (2015). doi: 10.1021/acs.jctc.5b00022
- P. Siegbahn, A. Heiberg, B. Roos and B. Levy, Phys. Scripta 21, 323 (1980). doi: 10.1088/0031-8949/21/3-4/014
- B. Roos, P. Taylor and P. Siegbahn, Chem. Phys. 48, 157 (1980). doi: 10.1016/0301-0104(80)80045-0
- P. Siegbahn, J. Almlöf, A. Heiberg and B. Roos, J. Chem. Phys. 74, 2384 (1981). doi: 10.1063/1.441359
- B. Roos, Adv. Chem. Phys. 69, 399 (1987).
- I. Shavitt, The Method of Configuration Interaction (Plenum, New York, 1977), pp. 189.
- H. Lischka, M. Dallos and R. Shepard, Mol. Phys. 100 (11), 1647 (2002). doi: 10.1080/00268970210155121
- H. Lischka, M. Dallos, P.G. Szalay, D.R. Yarkony and R. Shepard, J. Chem. Phys. 120 (16), 7322 (2004). doi: 10.1063/1.1668615
- P.G. Szalay, T. Müller, G. Gidofalvi, H. Lischka and R. Shepard, Chem. Rev. 112, 108 (2012). doi: 10.1021/cr200137a
- R.N. Diffenderfer and D.R. Yarkony, J. Phys. Chem. 86, 5098 (1982). doi: 10.1021/j100223a010
- K. Andersson, P.Å. Malmqvist and B.O. Roos, J. Chem. Phys. 96, 1218 (1992). doi: 10.1063/1.462209
- T. Shiozaki, W. Györffy, P. Celani and H.J. Werner, J. Chem. Phys. 135, 081106 (2011). doi: 10.1063/1.3633329
- J.C. Tully, J. Chem. Phys. 93, 1061 (1990). doi: 10.1063/1.459170
- O.V. Prezhdo, J. Chem. Phys. 111, 8366 (1999). doi: 10.1063/1.480178
- X. Li, J.C. Tully, H.B. Schlegel and M.J. Frisch, J. Chem. Phys. 123, 084106 (2005).
- A.V. Akimov, R. Long and O.V. Prezhdo, J. Chem. Phys. 140, 194107 (2014). doi: 10.1063/1.4875702
- B.J. Schwartz, E.R. Bittner, O.V. Prezhdo and P.J. Rossky, J. Chem. Phys. 104, 5942 (1996). doi: 10.1063/1.471326
- M.J. Bedard-Hearn, R.E. Larsen and B.J. Schwartz, J. Chem. Phys. 123, 234106 (2005). doi: 10.1063/1.2131056
- H.M. Jaeger, S. Fischer and O.V. Prezhdo, J. Chem. Phys. 137, 22A545 (2012). doi: 10.1063/1.4757100
- S.K. Min, F. Agostini and E.K.U. Gross, Phys. Rev. Lett. 115 (7), 073001 (2015). doi: 10.1103/PhysRevLett.115.073001
- F. Agostini, S.K. Min, A. Abedi and E.K.U. Gross, J. Chem. Theory Comput. 12 (5), 2127 (2016). doi: 10.1021/acs.jctc.5b01180
- S.K. Min, F. Agostini, I. Tavernelli and E.K.U. Gross, J. Phys. Chem. Lett. 8 (13), 3048 (2017). doi: 10.1021/acs.jpclett.7b01249
- J.E. Subotnik, A. Jain, B. Landry, A. Petit, W. Ouyang and N. Bellonzi, Ann. Rev. Phys. Chem. 67, 387 (2016). doi: 10.1146/annurev-physchem-040215-112245
- G. Granucci and M. Persico, J. Chem. Phys. 126, 134114 (2007). doi: 10.1063/1.2715585
- G. Granucci, M. Persico and A. Zoccante, J. Chem. Phys. 133 (13), 134111 (2010). doi: 10.1063/1.3489004
- J.K. Ha, I.S. Lee and S.K. Min, J. Phys. Chem. Lett. 9, 1097 (2018). doi: 10.1021/acs.jpclett.8b00060
- G. Hunter, Int. J. Quantum Chem. 9, 237 (1975). doi: 10.1002/qua.560090205
- A. Abedi, N.T. Maitra and E.K.U. Gross, Phys. Rev. Lett. 105 (12), 123002 (2010). doi: 10.1103/PhysRevLett.105.123002
- A. Abedi, N.T. Maitra and E.K.U. Gross, J. Chem. Phys. 137 (22), 22A530 (2012). doi: 10.1063/1.4745836
- A. Abedi, F. Agostini, Y. Suzuki and E.K.U. Gross, Phys. Rev. Lett. 110 (26), 263001 (2013). doi: 10.1103/PhysRevLett.110.263001
- F. Agostini, A. Abedi, Y. Suzuki, S.K. Min, N.T. Maitra and E.K.U. Gross, J. Chem. Phys. 142 (8), 084303 (2015). doi: 10.1063/1.4908133
- A. Kazaryan, J. Heuver and M. Filatov, J. Phys. Chem. A 112, 12980 (2008). doi: 10.1021/jp8033837
- M. Filatov, J. Chem. Theory Comput. 9, 4526 (2013). doi: 10.1021/ct400598b
- M. Filatov, WIREs Comput. Mol. Sci. 5, 146 (2015). doi: 10.1002/wcms.1209
- M. Filatov, in Density-Functional Methods for Excited States, edited by N. Ferré, M. Filatov and M. Huix-Rotllant, Top. Curr. Chem., Vol. 368 (Springer, Heidelberg, 2016), pp. 97–124
- M. Filatov, F. Liu and T.J. Martínez, J. Chem. Phys. 147, 034113 (2017).
- S.M. Valone, J. Chem. Phys. 73, 4653 (1980). doi: 10.1063/1.440656
- E.H. Lieb, Int. J. Quantum Chem. 24, 243 (1983). doi: 10.1002/qua.560240302
- J.P. Perdew, R.G. Parr, M. Levy and J.L. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982). doi: 10.1103/PhysRevLett.49.1691
- H. Englisch and R. Englisch, Physica A121, 253 (1983). doi: 10.1016/0378-4371(83)90254-6
- H. Englisch and R. Englisch, Phys. Stat. Sol. (b) 123, 711 (1984). doi: 10.1002/pssb.2221230238
- H. Englisch and R. Englisch, Phys. Stat. Sol. (b) 124, 373 (1984). doi: 10.1002/pssb.2221240140
- E.K.U. Gross, L.N. Oliveira and W. Kohn, Phys. Rev. A 37, 2805 (1988). doi: 10.1103/PhysRevA.37.2805
- E.K.U. Gross, L.N. Oliveira and W. Kohn, Phys. Rev. A 37, 2809 (1988). doi: 10.1103/PhysRevA.37.2809
- L.N. Oliveira, E.K.U. Gross and W. Kohn, Phys. Rev. A 37, 2821 (1988). doi: 10.1103/PhysRevA.37.2821
- L.N. Oliveira, E.K.U. Gross and W. Kohn, Int. J. Quantum Chem.: Quantum Chem. Symp. 24, 707 (1990). doi: 10.1002/qua.560382470
- M. Huix-Rotllant, M. Filatov, S. Gozem, I. Schapiro, M. Olivucci and N. Ferré, J. Chem. Theory Comput. 9, 3917 (2013). doi: 10.1021/ct4003465
- A. Nikiforov, J.A. Gamez, W. Thiel, M. Huix-Rotllant and M. Filatov, J. Chem. Phys. 141, 124122 (2014). doi: 10.1063/1.4896372
- M. Huix-Rotllant, A. Nikiforov, W. Thiel and M. Filatov, in Density-functional methods for excited states, edited by N. Ferré, M. Filatov and M. Huix-Rotllant, Top. Curr. Chem., Vol. 368 (Springer, Heidelberg, 2016), pp. 445–476
- P.J. Reid, S.J. Doig and R.A. Mathies, Chem. Phys. Lett. 156, 163 (1989). doi: 10.1016/S0009-2614(89)87113-1
- M.O. Trulson, G.D. Dollinger and R.A. Mathies, J. Chem. Phys. 90, 4274 (1989). doi: 10.1063/1.455784
- P.J. Reid, S.J. Doig, S.D. Wickham and R.A. Mathies, J. Am. Chem. Soc. 115, 4754 (1993). doi: 10.1021/ja00064a040
- W. Fuß, W.E. Schmid and S.A. Trushin, J. Chem. Phys. 112, 8347 (2000). doi: 10.1063/1.481478
- M. Garavelli, C.S. Page, P. Celani, M. Olivucci, W.E. Schmid, S.A. Trushin and W. Fuss, J. Phys. Chem. A 105, 4458 (2001). doi: 10.1021/jp010359p
- K. Kosma, S.A. Trushin, W. Fuß and W.E. Schmid, Phys. Chem. Chem. Phys. 11, 172 (2009). doi: 10.1039/B814201G
- S. Adachi, M. Sato and T. Suzuki, J. Phys. Chem. Lett. 6, 343 (2015). doi: 10.1021/jz502487r
- P. Celani, S. Ottani, M. Olivucci, F. Bernardi and M.A. Robb, J. Am. Chem. Soc. 116, 10141 (1994). doi: 10.1021/ja00101a037
- P. Celani, F. Bernardi, M.A. Robb and M. Olivucci, J. Phys. Chem 100, 19364 (1996). doi: 10.1021/jp962206l
- M. Garavelli, P. Celani, M. Fato, M.J. Bearpark, B.R. Smith, M. Olivucci and M.A. Robb, J. Phys. Chem. A 101, 2023 (1997). doi: 10.1021/jp961554k
- A. Hofmann and R. de Vivie-Riedle, J. Chem. Phys. 112, 5054 (2000). doi: 10.1063/1.481059
- A. Hofmann and R. de Vivie-Riedle, Chem. Phys. Lett. 346, 299 (2001). doi: 10.1016/S0009-2614(01)00922-8
- H. Tamura, S. Nanbu, H. Nakamura and T. Ishida, Chem. Phys. Lett. 401, 487 (2005). doi: 10.1016/j.cplett.2004.11.111
- H. Tamura, S. Nanbu, T. Ishida and H. Nakamura, J. Chem. Phys. 124, 084313 (2006). doi: 10.1063/1.2171688
- A. Ohta, O. Kobayashi, S.O. Danielache and S. Nanbu, Chem. Phys. 459, 45 (2015). doi: 10.1016/j.chemphys.2015.07.024
- A. Ohta, O. Kobayashi, S.O. Danielache and S. Nanbu, Chem. Phys. 485-486, 45 (2017). doi: 10.1016/j.chemphys.2017.01.006
- S. Hammes-Schiffer and J.C. Tully, J. Chem. Phys. 101, 4657 (1994). doi: 10.1063/1.467455
- M. Filatov and S. Shaik, Chem. Phys. Lett. 304, 429 (1999). doi: 10.1016/S0009-2614(99)00336-X
- I.d.P.R. Moreira, R. Costa, M. Filatov and F. Illas, J. Chem. Theory Comput. 3, 764 (2007). doi: 10.1021/ct7000057
- I.S. Ufimtsev and T.J. Martínez, J. Chem. Theory Comput. 4, 222 (2008). doi: 10.1021/ct700268q
- I.S. Ufimtsev and T.J. Martínez, J. Chem. Theory Comput. 5, 1004 (2009). doi: 10.1021/ct800526s
- I.S. Ufimtsev and T.J. Martínez, J. Chem. Theory Comput. 5, 2619 (2009). doi: 10.1021/ct9003004
- I.S. Ufimtsev and T.J. Martínez, Comput. Sci. Eng. 10, 26 (2008). doi: 10.1109/MCSE.2008.148
- A.V. Titov, I.S. Ufimtsev, N. Luehr and T.J. Martínez, J. Chem. Theory Comput. 9, 213 (2013). doi: 10.1021/ct300321a
- C. Song, L.P. Wang and T.J. Martínez, J. Chem. Theory Comput. 12, 92 (2016). doi: 10.1021/acs.jctc.5b00790
- R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys. 72, 650 (1980). doi: 10.1063/1.438955
- M.A. Rohrdanz, K.M. Martins and J.M. Herbert, J. Chem. Phys. 130, 054112 (2009). doi: 10.1063/1.3073302
- T. Mori and S. Kato, Chem. Phys. Lett. 476, 97 (2009). doi: 10.1016/j.cplett.2009.05.067
- K.H. Hellwege and A.M. Hellwege, Computational Chemistry Comparison and Benchmark DataBase; https://cccbdb.nist.gov, Original Reference: Landolt-Bornstein: Group II: Atomic and Molecular Physics. Structure Data of Free Polyatomic Molecules. Vol. 7 (Springer, Berlin, 1976).
- J. Kästner, J.M. Carr, T.W. Keal, W. Thiel, A. Wander and P. Sherwood, J. Phys. Chem. A 113, 11856 (2009). doi: 10.1021/jp9028968
- R.W. Davies and K.T.R. Davies, Ann. Phys. 89, 261 (1975). doi: 10.1016/0003-4916(75)90182-7
- S. Nangia, A.W. Jasper, T.F. Miller and D.G. Truhlar, J. Chem. Phys. 120, 3586 (2004). doi: 10.1063/1.1641019
- I. Bahar, T.R. Lezon, A. Bakan and I.H. Shrivastava, Chem. Rev. 110, 1463 (2010). doi: 10.1021/cr900095e