Fluxional boron clusters: from theory to reality

S Pan, J Barroso, S Jalife, T Heine… - Accounts of chemical …, 2019 - ACS Publications
Conspectus Isolated boron clusters exhibit many intriguing properties, which have only
recently been unfolding with the hand-in-hand advancement of state-of-the-art experimental …

Differential Shannon entropies and correlation measures for Born–Oppenheimer electron–nuclear dynamics: numerical results and their analytical interpretation

P Schürger, V Engel - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
We study the Born–Oppenheimer dynamics within a model for a coupled electron–nuclear
motion. Differential Shannon entropies are calculated from the time-dependent probability …

Differential Shannon entropies characterizing electron–nuclear dynamics and correlation: momentum-space versus coordinate-space wave packet motion

P Schürger, V Engel - Entropy, 2023 - mdpi.com
We calculate differential Shannon entropies derived from time-dependent coordinate-space
and momentum-space probability densities. This is performed for a prototype system of a …

Information Theoretical Approach to Coupled Electron–Nuclear Wave Packet Dynamics: Time-Dependent Differential Shannon Entropies

P Schürger, V Engel - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
We study differential Shannon entropies determined from position-space quantum
probability densities in a coupled electron–nuclear system. In calculating electronic and …

Wave packet dynamics in an harmonic potential disturbed by disorder: Entropy, uncertainty, and vibrational revivals

P Schürger, T Schaupp, D Kaiser, B Engels… - The Journal of …, 2022 - pubs.aip.org
We investigate the quantum and classical wave packet dynamics in an harmonic oscillator
that is perturbed by a disorder potential. This perturbation causes the dispersion of a …

Differential Shannon Entropies and Mutual Information in a Curve Crossing System: Adiabatic and Diabatic Decompositions

P Schürger, V Engel - Journal of Chemical Theory and …, 2024 - ACS Publications
The differential Shannon entropy provides a measure for the localization of a wave function.
We regard the vibrational wave packet motion in a curve crossing system and calculate time …

Do we need delocalised wavefunctions for the excited state dynamics of 1, 1-difluoroethylene?

S Gómez, NK Singer, L González… - Canadian Journal of …, 2023 - cdnsciencepub.com
In this work, we set up a model Hamiltonian to study the excited state quantum dynamics of
1, 1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional …

Nuclear spin blockade of laser ignition of intramolecular rotation in the model boron rotor B13+ 11

T Grohmann, D Haase, D Jia, J Manz… - The Journal of Chemical …, 2018 - pubs.aip.org
The boron rotor B 13+ 11 consists of a tri-atomic inner “wheel” that may rotate in its pseudo-
rotating ten-atomic outer “bearing”—this concerted motion is called “contorsion.” B 13+ 11 in …

Vibrational band-structures caused by internal rotations of the boron Wankel rotor B 11−

Y Xu, H Wang, Y Yang, C Li, L **ao, S Jia - RSC advances, 2021 - pubs.rsc.org
Nuclear quantum effects are often neglected for systems without hydrogen atoms. However
some planar boron rotors turn out to exhibit remarkable nuclear quantum effects. Recent …

Spreading probability distribution and increase of entropy due to coherent quantum dynamics: Proof-of-principle for a model molecular boron rotor

H Yang, Y Man, H Wang, Y Yang - Chemical Physics, 2022 - Elsevier
Spreading of probability distributions and the corresponding increases of entropy are a
familiar effect of everyday life. Here we show that the phenomenon can also be achieved by …