The dangerous secret behind the discovery of a molecule resides in the 126th dimension

Scientists discover the electronic structure of a molecule that resides in 126 dimensions

After 200 years of the discovery of the molecule by "Michael Faraday", researchers recently revealed the complex electronic structure of benzene, although the debate raging since 1930 has not been resolved, and this discovery may have important repercussions in the development of materials that contain photoelectrons in the future that enter gasoline In composition.

The atomic structure of benzene is very clear, as it is a ring consisting of 6 carbon atoms and 6 hydrogen atoms, each of which is connected to a carbon atom, and the matter becomes more complicated when we consider the 42 electrons that make up the molecule.

The chemist Timothy Schmidt of the ARC Center of Excellence for Electron Science at UNSW University in Sydney, Australia, stated: “The mathematical function that describes the electrons of benzene consists of 126 dimensions, which means that it is a function of 126 coordinates, meaning three for each electron (42 electrons), as they are considered electrons. It is not independent (not free) so we cannot divide it into 42 three-dimensional free electrons. It is difficult for a person to explain the result reached by the machine, so we had to devise a way to reach the answer. ”

Mathematically, this means that the description of the electronic structure of gasoline needs to take into account 126 dimensions, which is not easy at all. This complexity is the main reason for the delay in revealing the electronic structure of gasoline, which has led to conبtroversies over how electrons in benzene behave.

There are two theories in chemistry (valence bond theory and molecular orbital theory), and benzene follows the valence bond theory with concentrated electrons and follows the theory of the molecular orbital with non-positioned electrons, and the problem lies in the fact that the previous two theories are not suitable for the benzene molecule.

The interpretation of the electronic structure associated with orbits ignores the asymmetric wave at the confluence of similar isotopes, the researcher's record in their study. Moreover, molecular orbitals do not provide an intuitive description of electron bonding.
The team-based their study on a technique they had recently developed, called the Voronoi Metropolis Test, in which a logarithmic approach is used to visualize wave equations in a multi-electron system, which separates the dimensions of the electrons into separate pieces in a Voronoi diagram with each piece matching the isotopes of the electron This allows scientists to plot the wave equations for all isotopes.

Schmidt pointed out in his statement that: "There are two types of electrons, the first is the up-spin that is double-bonded, and the second is the down-spin that is single-bonded, which is not how scientists see the benzene molecule."

This means that the electrons avoid each other when it is useful to do so, which reduces the energy of the molecule and makes it more stable.

"Essentially, this unifies the chemical belief by showing the convergence of the two dominant patterns in the benzene molecule," Schmidt added to ScienceAlert.
In our study, we present what is called the correlation of electrons (their relationship with each other), that is, the avoidance of electrons to each other, as this correlation between electrons is often neglected and taken into account only when energy is used.