Fluxional boron clusters: from theory to reality
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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
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 …
rotating ten-atomic outer “bearing”—this concerted motion is called “contorsion.” B 13+ 11 in …