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Dynamics of Excited-State Bond Formation

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Photoinduced Molecular Dynamics in Solution

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Abstract

In the present chapter, we describe the analysis of the second set of nonequilibrium ground-state distributions and \(\Delta \)SCF-QM/MM trajectories of PtPOP in water.

Parts of this chapter have been reproduced with permission from Ref. [1], https://doi.org/10.1021/acs.jpcc.8b00301. Copyright 2018 American Chemical Society.

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References

  1. Levi G, Pápai M, Henriksen NE, Dohn AO, Møller KB (2018) Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by \(\Delta \)SCF-QM/MM direct dynamics simulations. J Phys Chem C 122:7100–7119

    CAS  Google Scholar 

  2. van der Veen RM, Cannizzo A, van Mourik F, Vlček A Jr, Chergui M (2011) Vibrational relaxation and intersystem crossing of binuclear metal complexes in solution. J Am Chem Soc 113:305

    Google Scholar 

  3. Monni R, Auböck G, Kinschel D, Aziz-Lange KM, Gray HB, Vlček A, Chergui M (2017) Conservation of vibrational coherence in ultrafast electronic relaxation: the case of diplatinum complexes in solution. Chem Phys Lett 683:112–120

    Article  CAS  Google Scholar 

  4. Andersen HC (1983) Rattle: a “velocity” version of the shake algorithm for molecular dynamics calculations. J Comput Phys 52:24

    Article  CAS  Google Scholar 

  5. Kabsch W (1958) A solution for the best rotation to relate two sets of vectors. Acta Crystallogr Sect A 32:922–923

    Article  Google Scholar 

  6. Petersen J, Henriksen NE, Møller KB (2012) Validity of the Bersohn-Zewail model beyond justification. Chem Phys Lett 539–540:234–238

    Article  Google Scholar 

  7. Gray HB, Záliš S, Vlček A (2017) Electronic structures and photophysics of d8–d8 complexes. Coord Chem Rev 345:297–317

    Article  CAS  Google Scholar 

  8. Stiegman AE, Rice SF, Gray HB, Miskowski VM (1987) Electronic spectroscopy of d\(^8\)-d\(^8\) diplatinum complexes. \(^1\)a\(_{2{\rm u}} \)(d\(\sigma ^*\rightarrow {{\rm p}}\sigma \)), \(^3\)e\(_{{\rm u}}({\rm d}_{xz},{\rm d}_{yz}\rightarrow {\rm p}\sigma ), {\text{and} } \,^{3,1}{\rm b}_{2{\rm u}}\)(d\(\sigma ^*\rightarrow \) d\(_{x^2-y^2}\)) excited states of pt\(_2\)(p\(_2\)o\(_5\)h\(_2\))\(_{4}^{4-}\). Inorg Chem 26:1112

    Google Scholar 

  9. Stein P, Dickson MK, Roundhill DM (1983) Raman and infrared spectra of binuclear platinum(II) and platinum(III) octaphosphite complexes. A characterization of the intermetallic bonding. J Am Chem Soc 105(12):3489–3494

    Article  CAS  Google Scholar 

  10. Gellene GI, Roundhill DM (2002) Computational studies on the isomeric structures in the pyrophosphito bridged diplatinum (II) complex, platinum pop. J Phys Chem A 106:7617–7620

    Article  CAS  Google Scholar 

  11. Rice SF, Gray HB (1983) Electronic absorption and emission spectra of binuclear platinum(II) complexes. Characterization of the lowest singlet and triplet excited states of Pt\(_2\)(P\(_2\)O\(_5\)H\(_2\))\(_{4}^{4-}\). J Am Chem Soc 105:4571–4575

    Google Scholar 

  12. Tannor DJ (2006) Introduction to quantum mechanics: a time dependent perspective. University Science Books

    Google Scholar 

  13. Jonas DM, Bradforth SE, Passino SA, Fleming GR (1995) Femtosecond wavepacket spectroscopy: influence of temperature, wavelength, and pulse duration. J Phys Chem 99(9):2594–2608

    Article  CAS  Google Scholar 

  14. Jonas DM, Fleming GR (1995) Vibrationally abrupt pulses in pump-probe spectroscopy. In: Ultrafast processes in chemistry and photobiology, chemistry for the 21st century. Cambridge, Mass, pp 225–256

    Google Scholar 

  15. Kohen D, Tannor DJ (1997) Classical-quantum correspondence in the Redfield equation and its solutions. J Chem Phys 107(13):5141–5153

    Article  CAS  Google Scholar 

  16. Jean JM, Fleming GR (2013) Competition between energy and phase relaxation in electronic curve crossing processes. J Chem Phys 103:2092–2101

    Article  Google Scholar 

  17. Dohn AO, Jónsson EÖ, Kjær KS, van Driel TB, Nielsen MM, Jacobsen KW, Henriksen NE, Møller KB (2014) Direct dynamics studies of a binuclear metal complex in solution: the interplay between vibrational relaxation, coherence, and solvent effects. J Phys Chem Lett 5:2414–2418

    Article  CAS  Google Scholar 

  18. Lee JH, Wulff M, Bratos S, Petersen J, Guerin L, Leicknam JC, Cammarata M, Kong Q, Kim J, Møller KB, Ihee H (2013) Filming the birth of molecules and accompanying solvent rearrangement. J Am Chem Soc 135:3255–3261

    Article  CAS  Google Scholar 

  19. Zadoyan R, Li Z, Martens CC, Apkarian VA (1994) The breaking and remaking of a bond: caging of I2 in solid Kr. J Chem Phys 101(8):6648–6657

    Article  Google Scholar 

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Correspondence to Gianluca Levi .

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Levi, G. (2019). Dynamics of Excited-State Bond Formation. In: Photoinduced Molecular Dynamics in Solution. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-28611-8_13

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