Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
94 (1991), S. 1929-1938
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The dynamics of heavy + light-heavy systems are investigated using a Born–Oppenheimer-type separation between the light and the heavy nuclear motions. The method is illustrated using the IH+I system with the extended LEPS hypersurface A of Manz and Romëlt. Hydrogenic wave functions are obtained for clamped iodine nuclei and provide potential energy curves and couplings that govern the I–I motion. Two objectives are pursued, namely, the study of the H-atom exchange process in the IH (v=0)+I collision at thermal energy and the study of the dissociation of the I2H quasimolecule that follows the photodetachment of the IHI− anion. The proposed approach allows for an understanding of the origin of bound states and resonances involved in these processes. Simple calculations of total cross sections for the H exchange reaction show that they exhibit a strong dependence upon the rotational state of the reactant IH molecule. The widths of quasibound states of I2H are calculated and the rotational levels of the IH molecule that result from the corresponding dissociation are determined. The present results confirm an analysis of experimental data by Weaver et al. Detailed comparisons with the best to date calculations of Schatz show the power of the proposed method which promises to be very useful for full quantal 3D calculations of the dynamics of heavy+light-heavy systems.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459914
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