From the Schrödinger Equation to the Dirac Equation and Beyond: Are Relativistic Effects Important for Chemistry?

Peter Schwerdtfeger

Centre of Theoretical Chemistry and Physics, Institute of Fundamental Sciences, Massey University (Albany Campus), Auckland, New Zealand.


Video Recording

Abstract

Paul Dirac stated in 1929 that Relativity gives rise to difficulties only when high-speed particles are involved, and are therefore of no importance in the consideration of atomic and molecular structure and ordinary chemical reactions. Only in the last few decades has it become clear that relativistic effects are not small and are responsible for a number of anomalies observed for heavy element containing molecules or the solid state. To include such effects, one has to go beyond the Schrödinger equation to its relativistic extension, the Dirac equation or approximative two-component forms. This required a major shift in quantum chemistry as one had to learn how to deal with the unpleasant features of the Dirac equation. This lecture gets you into the world of Einstein’s relativity and relativistic quantum chemistry, and its implications to the heavy elements and even to the newly synthesized superheavy elements. It will explain why mercury is a liquid at room temperature, why gold has a yellow colour, why lead batteries do not work in a nonrelativistic world, and why superheavy rare gas oganesson is rare but not a gas.

References

P. Pyykkö, Relativistic Effects in Chemistry: More Common Than You Thought, Annual Review of Physical Chemistry 63, 45-64 (2012).
M. Reiher, A. Wolf, Relativistic Quantum Chemistry, Wiley-VCH, Weinheim (2009).
K. G. Steenbergen, E. Pahl P. Schwerdtfeger, Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K, J. Phys. Chem. Lett. 8, 1407-1412 (2017).
S. A. Giuliani, Z. Matheson, W. Nazarewicz, E. Olsen, P.-G. Reinhard, J. Sadhukhan, B. Schuetrumpf, N. Schunck, P. Schwerdtfeger, Oganesson and beyond, Rev. Mod. Phys. 91, 011001-1-25 (2019).