In this work, we have studied the nuclear and electron dynamics in the glycine cation starting from localized hole states using the quantum Ehrenfest method. The nuclear dynamics is controlled both by the initial gradient and by the instantaneous gradient that results from the oscillatory electron dynamics (charge migration). We have used the Fourier transform (FT) of the spin densities to identify the “normal modes” of the electron dynamics. We observe an isomorphic relationship between the electron dynamics normal modes and the nuclear dynamics, seen in the vibrational normal modes. The FT spectra obtained this way show bands that are characteristic of the energy differences between the adiabatic hole states. These bands contain individual peaks that are in one-to-one correspondence with atom pair (+·) ↔ (·+) resonances, which, in turn, stimulate nuclear motion involving the atom pair. With such understanding, we anticipate “designer” coherent superpositions that can drive nuclear motion in a particular direction.
The present work is dedicated to the determination of the Gurney velocity of the unconventional aluminum‐water explosive. The paper presents the experimental arrangement, the diagnostic equipment used, and the main results that have been obtained. The experiments report the accurate velocity measurement of projectiles accelerated by aluminum and copper underwater exploding wires. Based on the results obtained, a Gurney velocity of 1.88 km/s has been obtained for the unconventional aluminum‐water explosive. The result is discussed and compared with typical values for standard explosives.
We present a theoretical
study of intersystem crossing (ISC) in
acrolein and ketene with the Ehrenfest method that can describe a
superposition of singlet and triplet states. Our simulations illustrate
a new mechanistic effect of ISC, namely, that a superposition of singlets
and triplets yields nonadiabatic dynamics characteristic of that superposition
rather than the constituent state potential energy surfaces. This
effect is particularly significant in ketene, where mixing of singlet
and triplet states along the approach to a singlet/singlet conical
intersection occurs, with the spin–orbit coupling (SOC) remaining
small throughout. In both cases, the effects require many recrossings
of the singlet/triplet state crossing seam, consistent with the textbook
treatment of ISC.
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