RECENT SCIENTIFIC ACHIEVEMENTS IN QUANTUM CHEMISTRY
AND THEORY OF VIBRONIC EFFECTS IN MOLECULAR SYSTEMS
September 07 - 09, 2021, Chishinau, Republic of Moldova
online event
The aim of the seminar is to familiarize the scientific public with the latest scientific achievements in the field of quantum chemistry and the theory of vibronic interactions; demonstrating that the Jahn-Teller effect (JTE) and the pseudo Jahn-Teller effect (PJTE) are the only sources of structural instability and spontaneous symmetry breaking in polyatomic systems, and they play a key role in explaining the origin of their chemical activation.
The event is organized on the occasion of the visit to Chisinau of Academician Isaac Bersuker, a well-known scientist from the Republic of Moldova, whose research led to a scientific discovery entitled “The phenomenon of tunnel splitting of energy levels of polyatomic systems in the electronic degenerate states”, registered in 1978 in the “State Register of the USSR" .
There is a fairly extensive list of the fields of theoretical, physical, and quantum chemistry, with a remarkable contribution by Professor Isaac Bersuker. He is known due to the revealing of the role of JTE and PJTE in catalysis and the properties of mixed valence compounds; he discovered the effect of coordination bonding and the JTE in the "plasticity effect", developed a quantum-chemical method for calculating the electronic structure of large organometallic systems when there is charge transfer. Also, acad. Bersuker worked out a quantum mechanics/molecular mechanics (QM/MM) method of electronic structure calculations of large organometallic systems when there is charge transfer between the QM and MM parts. The name of acad. Bersuker is associated with the semiempirical approach to relativistic electronic structure calculations and a method of estimating molecular-orbital parameters from Mossbauer spectra.
Сontribution of Academician, Professor Isaac Bersuker to the theory of the JTE and PJTE with applications to physical and chemical phenomena is reflected in his numerous monographs and scientific papers, the latest of which are:
- Bersuker, I.B. Jahn–Teller and Pseudo-Jahn–Teller Effects: From Particular Features to General Tools in Exploring Molecular and Solid State Properties. Chemical Reviews (IF2020: 60,622), 2021, 121, pp.1463-1512. https://dx.doi.org/10.1021/acs.chemrev.0c00718.
- Bersuker, I.B. The Jahn–Teller and Pseudo-Jahn–Teller Effects: A Unique and Only Source of Spontaneous Symmetry Breaking in Atomic Matter. Symmetry 2021, 13, 1577.
- Bersuker, I.B. Spin Crossover and Magnetic-Dielectric Bistability Induced by Hidden Pseudo Jahn-Teller Effect. Magnetochemistry, 2020, 6, 64; doi: 10.3390/magnetochemistry6040064www.mdpi.com/journal/magnetochemistry.
- Bersuker, I.B. Perovskite Crystals: Unique Pseudo-Jahn–TellerOrigin of Ferroelectricity, Multiferroicity, Permittivity,Flexoelectricity, and Polar Nanoregions, Condens. Matter 2020, 5, 68; doi: 10.3390/condmat5040068www.mdpi.com/journal/condensedmatter.
- Bersuker, I.B. Vibronic (pseudo Jahn-Teller) theory of ferroelectricity: Novel aspects and applications. Ferroelectrics, 2018, Volume 536, Issue 1, pp. 1-59.
- Gorinchoy N., Balan I., Bersuker I. Jahn-Teller, pseudo Jahn-Teller, and Renner-Teller effects in systems with fractional charges. Computational and Theoretical Chemistry, 2011, 976 (1-3), p. 113-119.
- Bersuker, I.B. Pseudo-Jahn-Teller Effect - A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids. Chemical Reviews, 2013, DOI: dx.doi.org/10.1021/cr300279n.
- Bersuker, I. Electronic Structure and Properties of Transition Metal Compounds. Introduction to the Theory. John Wiley & Sons, 2009, 760 pag.
Program
The event is organized within the ANCD State Program 2020-2023, project: ”Physico-chemical mechanisms of redox processes with electron transfer involved in vital, technological and environmental systems (20.80009.5007.27)”.