Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study

The Journal of Physical Chemistry. B
Denise M Koch, Gilles H Peslherbe

Abstract

Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic structure, and a polarizable optimized potential for cluster simulations model is used to describe solute-solvent and solvent-solvent interactions. In contrast to previous work with a nonpolarizable MM model [Koch et al., J. Phys. Chem. A, 2006, 110, 1438], this approach predicts that the NaI ionic ground- to covalent first-excited-state Franck-Condon energy gaps reach a plateau by cluster size 16, in relatively good agreement with experiment and electronic structure calculations; this allows us to safely extend our previous simulations to larger cluster sizes, i.e., n > 4. The simulations suggest that the disappearance of the two-photon ionization probe signals observed in femtosecond pump-probe experiments of NaI(H2O)n, n >/= 4, is due to the...Continue Reading

References

Oct 9, 2004·Faraday Discussions·Ahren W JasperDonald G Truhlar
Jan 27, 2006·The Journal of Physical Chemistry. a·Denise M KochJames T Hynes
Jan 28, 2006·The Journal of Chemical Physics·Qadir K TimerghazinGilles H Peslherbe

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Citations

Aug 26, 2016·European Biophysics Journal : EBJ·Seifollah Jalili, Marzieh Saeedi
Aug 25, 2012·Physical Chemistry Chemical Physics : PCCP·Ivana AntolHans Lischka
Feb 26, 2013·Journal of the American Chemical Society·Ren-Zhong LiWei-Jun Zheng
Mar 22, 2018·Journal of Chemical Theory and Computation·Muhammad A Hagras, William J Glover

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