화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.37, 8411-8425, 2014
Vibrating H-2(+)((2)Sigma(+)(g), JM=00) Ion as a Pulsating Quantum Bubble in the Laboratory Frame
We present quantum dynamics simulations of the concerted nuclear and electronic densities and flux densities of the vibrating H-2(+) ion with quantum numbers (2)Sigma(+)(g), JM = 00 corresponding to the electronic and rotational ground state, in the laboratory frame. The underlying theory is derived using the nonrelativistic and Born-Oppenheimer approximations. It is well-known that the nuclear density of the nonrotating ion (JM = 00) is isotropic. We show that the electronic density is isotropic as well, confirming intuition. As a consequence, the nuclear and electronic flux densities have radial symmetry. They are related to the corresponding densities by radial continuity equations with proper boundary conditions. The time evolutions of all four observables, i.e., the nuclear and electronic densities and flux densities, are illustrated by means of characteristic snapshots. As an example, we consider the scenario with initial condition corresponding to preparation of H-2(+) by near-resonant weak field one-photon-photoionization of the H-2 molecule in its ground state, (1)Sigma(+)(g), vJM = 000. Accordingly, the vibrating, nonrotating H-2(+) ion appears as pulsating quantum bubble in the laboratory frame, quite different from traditional considerations of vibrating H-2(+) in the molecular frame, or of the familiar alternative scenario of aligned vibrating H-2(+) in the laboratory frame.