Effect of structure on molecular dynamics in glass-forming liquids. The case of aromaticity
- ChemistryJournal of Molecular Liquids
The Ground State Electronic Energy of Benzene.
- PhysicsThe journal of physical chemistry letters
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard…
Is it really possible to control aromaticity of benzene with light?
- PhysicsPhysical chemistry chemical physics : PCCP
This contribution shows that dynamical electron-localization in the molecule-fixed frame contravenes the principle of the indistinguishability of identical particles, and shows that electronic wavepackets may display dynamical localization of the electronic density in the space- fixed frame, whenever they involve both even and odd space-inversion (parity) or permutation- inversion symmetry.
Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study
The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction
- Chemistry, PhysicsNature Communications
It is shown via quantum chemistry calculations that the wavefunction of benzene can be partitioned into tiles which show that the two electron spins exhibit staggered Kekulé structures, succinctly describing the principal effect of electron correlation in benzene.
Distorted allotropes of bi-benzene: vibronic interactions and electronic excitations
- Chemistry, Physics
Bi-benzene - chemically bound two benzene molecules in stuck position is studied both analytically and numerically. There are several allotropes of bi-benzene having different geometry. The reason of…
Chemical bonding motifs from a tiling of the many-electron wavefunction.
- Physics, ChemistryPhysical chemistry chemical physics : PCCP
A method is presented to partition the 3N-dimensional space of a many-electron wavefunction into hyper-regions related by permutation symmetry, whose structures determined for N2, O2, F2, and other molecules correspond to the double-quartet theory of Linnett.
Quantum delocalization of benzene in the ring puckering coordinates
- Chemistry, Physics
The effect of quantum mechanical delocalization of atomic nuclei on the conformation of the six-membered ring structure in two hydrocarbons, cyclohexane and benzene, is investigated using ab initio…
BENT-BOND VERSUS SEPARATED-BOND MODELS : A SPIN-COUPLED SURVEY FOR A FEW ORGANIC AND INORGANIC SYSTEMS
Fully-variational spin-coupled calculations on various systems (ScCH, TiCH, C2H2, N2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (σ+π)…
SHOWING 1-10 OF 15 REFERENCES
Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik
ZusammenfassungDas Kräftespiel zwischen neutralen Atomen zeigt eine charakteristische quantenmechanische Mehrdeutigkeit. Diese Mehrdeutigkeit scheint geeignet zu sein, die verschiedenen…
Large-scale configuration interaction calculations on the π-electron states of benzene
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. IV. Ethylene, Butadiene, and Benzene
Ab initio molecular‐orbital wavefunctions for ethylene, butadiene, and benzene have been analyzed in terms of the localized orbitals (LMO's) defined by minimizing molecular exchange energy. The…