Relativistic calculation of molecular properties

Abstract

This chapter applies the methods of Chapter 10 to the calculation of molecular properties. Section 11.1 discusses the way in which the BERTHA program handles molecular symmetry involving relativistic double point groups. Section 11.2 examines the Born-Oppenheimer potential energy surfaces of water and similar small molecules where the relativistic effects, although small, unexpectedly improved the calculated rotation-vibration spectra and made it possible to identify new lines in the solar spectrum. Sections 11.3–11.6 concern electromagnetic properties of atoms and molecules: Zeeman effect, hyperfine interactions, NMR shielding constants. Section 11.7 presents results for a few molecules containing high-Z atoms.