CEFISES Seminar: Juan-Camilo Martínez, « The measurement of chemical properties in quantum chemistry »

Speaker: Juan-Camilo Martínez (CONICET, University of Buenos Aires)

Title: « The measurement of chemical properties in quantum chemistry »

Abstract:

The relationships between theoretical levels from different scientific disciplines find their highest expression in the field of quantum chemistry. This interdisciplinary field
encompasses the inter-theoretical space that connects quantum mechanics and molecular chemistry.

In this talk, I will present two faces of the problem of reduction regarding Schrödinger’s equation, both associated with the determination of chemical properties and their description in quantum chemical terms. In the first part, we will examine how the class of substances known as acids represents the first aspect (trial wave functions) of reduction in quantum chemistry. We will analyze how chemists use trial wave functions to describe, predict, and classify acids, exploring the relationship between quantum descriptions and the macroscopic properties of acids.

In the second part, the second aspect of reduction is associated with the Hamiltonian used to describe molecules. To describe the geometry of a molecule, quantum chemists use a myriad of approximations that complicate a direct relationship between the postulates of quantum mechanics and a classical conception of the atomic nucleus. These approximations, such as the Born-Oppenheimer approximation (BOA) and self-consistent field methods, enable scientists to predict and understand the electronic and geometric properties of molecules, although they introduce additional complexities in the reduction debate.