Infrared multiphoton induced isomerization and dissociation of FCN, ClCN, and BrCN in liquid Ar: A classical simulation study

Journal Article · Sun Oct 14 00:00:00 EDT 2007 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2772620· OSTI ID:21024302

Ming, Zhang; Jiangbin, Gong; Ao, Ma; Rice, Stuart A ^[1]

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1. Department of Physics, University of Chicago, Chicago, Illinois 60637 (United States)

We report the results of classical mechanics simulations of infrared multiphoton induced control of isomerization of FCN, ClCN, and BrCN in liquid Ar, using ab initio potential energy and dipole moment surfaces for the XCN molecules. The field induced isomerization and fragmentation dynamics of these molecules are found to be different from that of HCN in liquid Ar. In particular, the scheme that provides complete controlled conversion of HCN to CNH in liquid Ar fails to generate complete conversion of XCN to CNX in liquid Ar for X=F,Cl,Br. It is suggested that the sources of the differences in behavior arise from differences in the spectra of vibrational nonlinear resonances in HCN and XCN and to the occurrence of monodromy in the dynamics of the XCN molecules.

• OSTI ID: 21024302
• Journal Information: Journal of Chemical Physics, Vol. 127, Issue 14; Other Information: DOI: 10.1063/1.2772620; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BROMINE COMPOUNDS
CHLORINE COMPOUNDS
CLASSICAL MECHANICS
CYANIDES
DIPOLE MOMENTS
DISSOCIATION
FLUORINE COMPOUNDS
FRAGMENTATION
HYDROCYANIC ACID
INFRARED SPECTRA
ISOMERIZATION
LIQUIDS
MULTI-PHOTON PROCESSES
PHOTOLYSIS
REACTION KINETICS
SIMULATION
SURFACES