Determination of wavefunctions from experimental X-ray diffraction data
As well known, according to quantum mechanics, wavefunctions are mathematical “objects” that intrinsically contain all the information about the systems under investigation. For this reason, the possibility of determining them also exploiting experimental data has been a tantalizing perspective that attracted the attention of different research groups.
Among the different methods proposed in this context over the years, the most promising one is certainly the X-ray constrained/restrained wavefunction (XCW/XRW) approach proposed by Dylan Jayatilaka, a technique that allows the extraction of plausible “experimental” wavefunctions that not only minimize the energy of the system under exam, but that also reproduce experimental X-ray diffraction data within the limit imposed by the experimental uncertainties. Originally developed in the framework of the Hartree-Fock formalism, we are currently developing new versions of the XCW/XRW method by extending it to other wavefunction ansatz, such as the ELMO or multi-determinant wavefunctions. Furthermore, in collaboration with Piero Macchi (Polytechnic University of Milan), we are also investigating the capability of the Jayatilaka approach in capturing electron correlation and crystal field effects on the electron density. |
Representative publications
- A. Genoni*
The Journal of Physical Chemistry Letters 4, 1093-1099 (2013)
- A. Genoni*
Acta Crystallographica, Section A 73, 312-316 (2017)
- A. Genoni*, L. H. R. Dos Santos, B. Meyer, P. Macchi,
IUCrJ 4, 136-146 (2017)
- A. Genoni*, D. Franchini, S. Pieraccini, M. Sironi
Chemistry - A European Journal 24 15507-15511 (2018)