Fig. 4: Real-time translational and orientational dynamics of hydrogen molecules during the collision with CNT(15,0). | Communications Chemistry

Fig. 4: Real-time translational and orientational dynamics of hydrogen molecules during the collision with CNT(15,0).

From: Real-time hydrogen molecular dynamics satisfying the nuclear spin statistics of a quantum rotor

Fig. 4

a TCFs of the position of the COM RCOM(t) and b TCFs of the time-dependent angle θ(t) between the molecular axis and the CNT(15,0) surface as a function of time in CNT-45. The θ-TCF for para is omitted because para is completely spherical and does not have any orientational degree of freedom.

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