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Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics

Author(s): Denise M Koch

We have investigated the photodissociation dynamics of NaI(H(2)O)(n) [n = 1-4] clusters using the molecular dynamics with quantum transitions method and a quantum mechanics/molecular mechanics description of NaI(H(2)O)(n), which involves a semiempirical val...

Article GUID: 16435804
Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study

Author(s): Denise M Koch

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 ...

Article GUID: 18183959
Title:Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics
Authors:Denise M Koch
Link:https://pubmed.ncbi.nlm.nih.gov/16435804/
DOI:10.1021/jp054692v
Category:
PMID:16435804
Dept Affiliation: CERMM
1 Centre for Research in Molecular Modeling, Department of Chemistry & Biochemistry, Concordia University, Montréal, Québec, Canada H4B 1R6.

Description:

We have investigated the photodissociation dynamics of NaI(H(2)O)(n) [n = 1-4] clusters using the molecular dynamics with quantum transitions method and a quantum mechanics/molecular mechanics description of NaI(H(2)O)(n), which involves a semiempirical valence-bond approach to describe the NaI electronic structure and classical solvent-solvent and solute-solvent interaction potentials. Our simulation results show that the NaI(H(2)O)(n) excited-state population decay upon reaching the NaI...