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Probability and flux densities in the center-of-mass frame

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Barth,  Ingo
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Barth, I. (2018). Probability and flux densities in the center-of-mass frame. The Journal of Physical Chemistry A, 122(8), 2144-2149. doi:10.1021/acs.jpca.7b11754.


Cite as: http://hdl.handle.net/21.11116/0000-0009-2C2F-3
Abstract
For an arbitrary nonstationary wave function of a nonrelativistic closed many-body system consisting of arbitrary interacting particles, the general expressions for the time-dependent one-particle probability and flux densities in the center-of-mass frame without applying Born–Oppenheimer approximation are obtained. Even the wave function for the translation is additionally introduced; it disappears in the center-of-mass frame automatically. It is shown that for the rotational ground state the time-dependent probability and flux densities of an arbitrary particle in the center-of-mass frame are isotropic. It means that the angular dependence is absent but these densities depend on radius and time. More importantly, it is shown that the angular components of the time-dependent flux density vanish. With these statements, one can calculate the radial component of the radius- and time-dependent electronic flux density within the Born–Oppenheimer approximation via the continuity equation. Application of this theory to the pulsating or exploding “quantum bubble” of the vibrating or dissociating Na2 molecule in the rotational ground state, respectively, is found elsewhere in this issue.