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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:Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study
Authors:Denise M Koch
Link:https://pubmed.ncbi.nlm.nih.gov/18183959/
DOI:10.1021/jp709656z
Category:
PMID:18183959
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling (CERMM) and Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal (Quebec), Canada.

Description:

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...