Introductory chemistry courses characterize chemical bonds as one of several types, such as ionic and covalent bonds. Bonds differ in their strength and mechanism of joining atoms together. However, bonds form through multiple mechanisms, each contributing to the bond’s strength and character. Martin Head-Gordon, The Kenneth S. Pitzer Distinguished Professor of Chemistry, is a theoretical chemist at the University of California, Berkeley and Lawrence Berkeley National Laboratory, and a recently elected member of the National Academy of Sciences. He develops electronic structure theory to permit improved calculations of molecules, including the strength of chemical bonds. To better understand how and why bonds form, he also works on energy decomposition analysis (EDA), which gives the value of physically different contributions to chemical bonds. Head-Gordon’s Inaugural Article presents an advance in EDA for understanding chemical bonds by properly including spin-coupling effects. Head-Gordon recently spoke to PNAS about his findings.
Additional resources: "Energy decomposition analysis of single bonds within Kohn–Sham density functional theory"Proc Natl Acad Sci USA114:12649–12656