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 …

Pre-Born–Oppenheimer molecular structure theory

E Mátyus - Molecular Physics, 2019 - Taylor & Francis
ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a
quantum system as a whole, including the electrons and the atomic nuclei on the same …

Orientational decoherence within molecules and emergence of the molecular shape

E Mátyus, P Cassam-Chenaï - The Journal of Chemical Physics, 2021 - pubs.aip.org
The question of classicality is addressed in relation with the shape of the nuclear skeleton of
molecular systems. As the most natural environment, the electrons of the molecule are …

Restriction on molecular fluxionality by substitution: A case study for the 1, 10‐dicyanobullvalene

BB Pei, H Yang, CY Gao, Y Man… - Journal of …, 2024 - Wiley Online Library
Abstract We show herein that 1, 10‐dicyano substitution restricts the paragon fluxionality of
bullvalene to just 14 isomers which isomerize along a single cycle. The restricted fluxionality …

Does nuclear permutation symmetry allow dynamical localization in symmetric double-well achiral molecules?

F Bouakline - The Journal of Chemical Physics, 2020 - pubs.aip.org
We discuss the effect of molecular symmetry on coherent tunneling in symmetric double-well
potentials whose two molecular equilibrium configurations are interconverted by nuclear …

Fundamental and approximate symmetries, parity violation and tunneling in chiral and achiral molecules

M Quack, G Seyfang, G Wichmann - Advances in Quantum Chemistry, 2020 - Elsevier
We introduce the basic concepts of symmetry breakings and approximate constants of the
motion in relation to time scales for molecular primary processes from yoctoseconds to …

[HTML][HTML] From coherent quasi-irreversible quantum dynamics towards the second law of thermodynamics: The model boron rotor B13+

D Jia, J Manz, Y Yang - AIP Advances, 2018 - pubs.aip.org
The planar boron cluster B 13+ provides a model to investigate the microscopic origin of the
second law of thermodynamics in a small system. It is a molecular rotor with an inner wheel …

Time-dependent dynamics of nuclear spin symmetry and parity violation in dichlorodisulfane (ClSSCl) during and after coherent radiative excitation

G Wichmann, G Seyfang, M Quack - Molecular Physics, 2021 - Taylor & Francis
Parity and nuclear spin symmetry are approximate symmetries, which for many primary
processes in molecular spectroscopy and kinetics lead to almost exact constants of the …

Nuclear versus electronic ring currents in oriented torsional molecules induced by magnetic fields. I. Nuclear currents of toluene

D Jia, M Dimitrova, Y Man, D Sundholm, Y Yang - Physical Review A, 2022 - APS
We develop the theory of nuclear ring currents induced by external magnetic fields in
torsional molecules. The theory is applied to toluene, whose torsion axis is oriented along …

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 …