212
6 Charge and Energy Transfer Processes
9. Angeli, C., Persico, M.: Quasi-diabatic and adiabatic states and potential energy curves for
Na-Cd collisions and excimer formation. Chem. Phys. 204, 57–64 (1996)
10. Reiland, W., Tittes, H.-U., Hertel, I.V., Bonaˇ ci´ c-Koutecký, V., Persico, M.: Stereochemical
effects in the quenching of Na ∗ (3 2 P) by CO: crossed beam experiment and ab initio CI
potential energy surfaces. J. Chem. Phys. 77, 1908–1920 (1982)
11. McWeeny, R.: Methods of Molecular Quantum Mechanics. Academic Press, London (1992)
12. Smith, M.B., Michl, J.: Singlet fission. Chem. Rev. 110, 6891–6936 (2010)
13. Dexter, D.L.: A theory of sensitized luminescence in solids. J. Chem. Phys. 21, 836–850 (1953)
14. Förster, T.: Transfer mechanisms of electronic excitation. Discuss. Faraday Soc. 27, 7–17
(1959)
15. Bottcher, C.J.: Theory of electric polarization. Elsevier, Amsterdam (1973)
16. Govorov, A., Martínez, P.L.H., Demir, H.V.: Understanding and Modeling Förster-Type Resonance Energy Transfer (FRET). Springer, Singapore (2016)
17. Medintz, I., Hildebrandt, N. (eds.): Förster Resonance Energy Transfer (FRET). From Theory
to Applications. Wiley, Weinheim (2014)
18. Romstad, D., Granucci, G., Persico, M.: Nonadiabatic transitions and interference in photodissociation dynamics. Chem. Phys. 219, 21–30 (1997)
19. Granucci, G., Mazzoni, M., Persico, M., Toniolo, A.: A computational study of the excited
states of bilirubin IX. Phys. Chem. Chem. Phys. 7, 2594–2598 (2005)
20. Newton, M.D.: The role of solvation in electron transfer: theoretical and computational aspects.
In: Cammi, R., Mennucci, B. (eds.) Continuum Solvation Models in Chemical Physics: From
Theory to Applications, pp. 389–413. Wiley, Chichester (2007)
21. Marcus, R.A.: On the theory of electron transfer reactions VI. unified treatment for homogeneous and electrode reactions. J. Chem. Phys. 43, 679–701 (1965)
22. Cave, R.J., Edwards, S.T., Kouzelos, J.A., Newton, M.D.: Reduced electronic spaces for modeling donor/acceptor interactions. J. Phys. Chem. B 114, 14631–14641 (2010)
23. Cave, R.J., Newton, M.D.: Multistate treatments of the electronic coupling in donor-bridgeacceptor systems: insights and caveats from a simple model. J. Phys. Chem. A 118, 7221–7234
(2014)
24. Wibowo, M., Broer, R., Havenith, R.W.A.: A rigorous nonorthogonal configuration interaction
approach for the calculation of electronic couplings between diabatic states applied to singlet
fission. Comput. Theor. Chem. 1116, 190–194 (2017)
25. Plasser, F., Granucci, G., Pittner, J., Barbatti, M., Persico, M., Lischka, H.: Surface hopping
dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and
excited state dynamics in the 2-pyridone dimer. J. Chem. Phys. 137, 22A514/1–13 (2012)
26. Burghardt, I., Hynes, J.T.: Excited-state charge transfer at a conical intersection: effects of an
environment. J. Phys. Chem. A 110, 11411–11423 (2006)
27. Worth, G.A., Meyer, H.-D., Köppel, H., Cederbaum, L.S., Burghardt, I.: Using the MCTDH
wavepacket propagation method to describe multimode non-adiabatic dynamics. Int. Rev. Phys.
Chem. 27, 569–606 (2008)
28. Malhado, J.P., Spezia, R., Hynes, J.T.: Dynamical friction effects on the photoisomerization of
a model protonated Schiff base in solution. J. Phys. Chem. A 115, 3720–3735 (2011)
29. Cimiraglia, R., Malrieu, J.-P., Persico, M., Spiegelmann, F.: Quasi diabatic states and dynamical
couplings from ab initio CI calculations: a new proposal. J. Phys. B 18, 3073 (1985)
30. Cattaneo, P., Persico, M.: Ab initio determination of quasi-diabatic states for multiple reaction
pathways. Chem. Phys. 214, 49 (1997)
31. Foster, J.M., Boys, S.F.: Canonical configurational interaction procedure. Rev. Mod. Phys. 32,
300 (1960)
32. Edmiston, C., Ruedenberg, K.: Localized atomic and molecular orbitals. Rev. Mod. Phys. 35,
457 (1963)
33. Magnasco, V., Perico, A.: Uniform localization of atomic and molecular orbitals I. J. Chem.
Phys. 47, 971–981 (1967)
34. Magnasco, A., Perico, V.: Uniform localization of atomic and molecular orbitals II. J. Chem.
Phys. 48, 800–808 (1968)
6 Charge and Energy Transfer Processes
9. Angeli, C., Persico, M.: Quasi-diabatic and adiabatic states and potential energy curves for
Na-Cd collisions and excimer formation. Chem. Phys. 204, 57–64 (1996)
10. Reiland, W., Tittes, H.-U., Hertel, I.V., Bonaˇ ci´ c-Koutecký, V., Persico, M.: Stereochemical
effects in the quenching of Na ∗ (3 2 P) by CO: crossed beam experiment and ab initio CI
potential energy surfaces. J. Chem. Phys. 77, 1908–1920 (1982)
11. McWeeny, R.: Methods of Molecular Quantum Mechanics. Academic Press, London (1992)
12. Smith, M.B., Michl, J.: Singlet fission. Chem. Rev. 110, 6891–6936 (2010)
13. Dexter, D.L.: A theory of sensitized luminescence in solids. J. Chem. Phys. 21, 836–850 (1953)
14. Förster, T.: Transfer mechanisms of electronic excitation. Discuss. Faraday Soc. 27, 7–17
(1959)
15. Bottcher, C.J.: Theory of electric polarization. Elsevier, Amsterdam (1973)
16. Govorov, A., Martínez, P.L.H., Demir, H.V.: Understanding and Modeling Förster-Type Resonance Energy Transfer (FRET). Springer, Singapore (2016)
17. Medintz, I., Hildebrandt, N. (eds.): Förster Resonance Energy Transfer (FRET). From Theory
to Applications. Wiley, Weinheim (2014)
18. Romstad, D., Granucci, G., Persico, M.: Nonadiabatic transitions and interference in photodissociation dynamics. Chem. Phys. 219, 21–30 (1997)
19. Granucci, G., Mazzoni, M., Persico, M., Toniolo, A.: A computational study of the excited
states of bilirubin IX. Phys. Chem. Chem. Phys. 7, 2594–2598 (2005)
20. Newton, M.D.: The role of solvation in electron transfer: theoretical and computational aspects.
In: Cammi, R., Mennucci, B. (eds.) Continuum Solvation Models in Chemical Physics: From
Theory to Applications, pp. 389–413. Wiley, Chichester (2007)
21. Marcus, R.A.: On the theory of electron transfer reactions VI. unified treatment for homogeneous and electrode reactions. J. Chem. Phys. 43, 679–701 (1965)
22. Cave, R.J., Edwards, S.T., Kouzelos, J.A., Newton, M.D.: Reduced electronic spaces for modeling donor/acceptor interactions. J. Phys. Chem. B 114, 14631–14641 (2010)
23. Cave, R.J., Newton, M.D.: Multistate treatments of the electronic coupling in donor-bridgeacceptor systems: insights and caveats from a simple model. J. Phys. Chem. A 118, 7221–7234
(2014)
24. Wibowo, M., Broer, R., Havenith, R.W.A.: A rigorous nonorthogonal configuration interaction
approach for the calculation of electronic couplings between diabatic states applied to singlet
fission. Comput. Theor. Chem. 1116, 190–194 (2017)
25. Plasser, F., Granucci, G., Pittner, J., Barbatti, M., Persico, M., Lischka, H.: Surface hopping
dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and
excited state dynamics in the 2-pyridone dimer. J. Chem. Phys. 137, 22A514/1–13 (2012)
26. Burghardt, I., Hynes, J.T.: Excited-state charge transfer at a conical intersection: effects of an
environment. J. Phys. Chem. A 110, 11411–11423 (2006)
27. Worth, G.A., Meyer, H.-D., Köppel, H., Cederbaum, L.S., Burghardt, I.: Using the MCTDH
wavepacket propagation method to describe multimode non-adiabatic dynamics. Int. Rev. Phys.
Chem. 27, 569–606 (2008)
28. Malhado, J.P., Spezia, R., Hynes, J.T.: Dynamical friction effects on the photoisomerization of
a model protonated Schiff base in solution. J. Phys. Chem. A 115, 3720–3735 (2011)
29. Cimiraglia, R., Malrieu, J.-P., Persico, M., Spiegelmann, F.: Quasi diabatic states and dynamical
couplings from ab initio CI calculations: a new proposal. J. Phys. B 18, 3073 (1985)
30. Cattaneo, P., Persico, M.: Ab initio determination of quasi-diabatic states for multiple reaction
pathways. Chem. Phys. 214, 49 (1997)
31. Foster, J.M., Boys, S.F.: Canonical configurational interaction procedure. Rev. Mod. Phys. 32,
300 (1960)
32. Edmiston, C., Ruedenberg, K.: Localized atomic and molecular orbitals. Rev. Mod. Phys. 35,
457 (1963)
33. Magnasco, V., Perico, A.: Uniform localization of atomic and molecular orbitals I. J. Chem.
Phys. 47, 971–981 (1967)
34. Magnasco, A., Perico, V.: Uniform localization of atomic and molecular orbitals II. J. Chem.
Phys. 48, 800–808 (1968)