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Title:Non-adiabatic dynamics of ICN–(AR)N and BRCN–(AR)N
Author(s):Opoku-Agyeman, Bernice
Contributor(s):McCoy, Anne B.
Subject(s):Dynamics and kinetics
Abstract:We investigate the dynamics of the photodissociation of ICN$^{–}$(Ar)$_{n}$ and BrCN$^{–}$(Ar)$_{n}$ following electronic excitation to states that dissociate into X$^{–}$ + CN and X$^{}$ + CN$^{–}$ (X = I or Br) using classical dynamics approaches. Observations made from previous experiments and calculations of these anions demonstrated that non-adiabatic effects are important in the photodissociation process and are reflected in the branching ratios of the photoproducts.\footnote{S. Case, E. M. Miller, J. P. Martin, Y. J. Lu, L. Sheps, A. B. McCoy, and W. C. Lineberger, Angew. Chem., Int. Ed. 51, 2651 (2012).}$^{,}$\footnote{B. Opoku-Agyeman, A. S. Case, J. H. Lehman, W. Carl Lineberger and A. B. McCoy, J. Chem Phys. 141, 084305 (2014).} The addition of an argon atom is expected to shift the relative energies of these excited states, thereby altering the product branching. Interestingly, experimental studies show that electronically exciting ICN$^{–}$ solvated with even a single argon atom leads to a small fraction of the products recombine to form ICN$^{–}$.$^{a}$ In this study, the dynamics are carried out using classical mechanics, treating the non-adiabatic effect with a surface hopping algorithm.\footnote{J. C. Tully, J. Chem Phys. 93, 1061 (1990).} We assess the accuracy of this approach by first calculating the branching ratios for the bare anions and comparing the results to those from quantum dynamics calculations.$^{a,b}$ Once the results from both the quantum and classical dynamics are shown to be consistent, the classical dynamics simulations are extended to the argon solvated anions.
Issue Date:2016-06-24
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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