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Non-adiabatic quantum reactive scattering in hyperspherical coordinates.
J Chem Phys
January 2018
Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of T Pack and Parker [J. Chem. Phys.
View Article and Find Full Text PDFKinematic effects associated with molecular frames in structural isomerization dynamics of clusters.
J Chem Phys
May 2004
Department of Basic Science, Graduate School of Arts and Sciences, University of Tokyo, Komaba, 153-8902, Tokyo, Japan.
Kinematic effects associated with movements of molecular frames, which specify instantaneous orientation of molecules, is investigated in structural isomerization dynamics of a triatomic cluster whose total angular momentum is zero. The principal-axis frame is employed to introduce the so-called principal-axis hyperspherical coordinates, with which the mechanism of structural isomerization dynamics of the cluster is systematically analyzed. A force called "democratic centrifugal force" is extracted from the associated kinematics.
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