Modern theoretical chemistry: the legacy of Prof. John N. Murrell

Abstract

Professor John Murrell FRS (1932-2016) was a theoretical chemist whose research continues to have a major influence on molecular science. He studied for his PhD with Christopher Longuet-Higgins FRS first at King's College London and then at the University of Cambridge. This gave him a deep grounding in how theory can be used to interpret molecular spectra. Then, in the last 40 years of the twentieth century, first at the University of Sheffield and subsequently at the University of Sussex, he directed research working in the field of theoretical chemistry. This was at a time when computers were starting to become available so that realistic quantum mechanical calculations could be carried out to help explain experimental results. In particular, John Murrell was one of the first theoretical chemists to realize that general potential energy surfaces for molecules could be constructed that enabled calculations to be carried out on both molecular spectra and chemical reaction dynamics. This has proved to be a very powerful and general procedure for performing simulations in molecular science. He was an inspiring teacher and book writer and many of his