The electronic structure of the benzene molecule

  title={The electronic structure of the benzene molecule},
  author={Richard D. Harcourt},
12 Citations

The Ground State Electronic Energy of Benzene.

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?

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.

The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction

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.

Tailoring the shape and size of wet-chemical synthesized FePt nanoparticles by controlling nucleation and growth with a high magnetic field.

Extension of nucleation time increased the nucleation rate more than that of the HMF, which increasing was higher enough to tailor the shapes of FePt nanoparticles.

Distorted allotropes of bi-benzene: vibronic interactions and electronic excitations

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.

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

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



Electronic structure of C+3, C3, and C–3

Calculations for C+3, C3 and C–3 show that MO (molecular orbital) and NPSO (non-paired spatial orbital) functions provide the best simple description of the electronic structure of these species. The

Wavefunctions for “4-electron, 3-centre” bonding units

The simplest type of triatomic electron-excess system is one which involves four electrons distributed amongst three overlapping atomic orbitals on three adjacent atoms. If Y, A and B are the three

Are there pi bonds in benzene?

  • SchultzMessmer
  • Materials Science, Medicine
    Physical review letters
  • 1987

Benzene's electron structure

A new calculation shows that Kekulé may have made a good model of benzene, but also fails to resolve the question whether valence bonds are better than molecular orbitals (or vice versa).

The electronic structure of the benzene molecule

The Kekulé description of benzene as a mixture of the two structures and was given a firm foundation in quantum theory as a ‘resonance hybrid’ (see, for example, ref. 1). As molecular orbital (MO)