John F. Ogilvie

associate of Centre for Experimental and Constructive Mathematics 


          A summary curriculum vitae is available. 

          Molecular spectrometry, applications of mathematics to chemistry, the nature of chemical binding and aspects of scientific communication are four principal fields of my academic endeavour.

          To molecular spectrometry I have devoted much effort during five decades, in both experimental and theoretical aspects.  In a major project begun in 1959, I was among the first dozen (or so) chemists in the world to employ liquid helium in routine experiments; for the purposes of my research in University of British Columbia it served as a refrigerant for samples that were examined spectrophotometrically in the infrared region.  By this means we succeeded to make observations on simple molecular species, such as methanal and water, in a solid phase but in which intermolecular interactions were so small as to produce conditions that the spectral measurements pertained essentially to molecules as if in the gaseous phase, but with an effective temperature near 4 K.  In further experiments in University of Cambridge I exploited this capability to form samples of reactive free radicals that could endure for several hours, so allowing protracted spectral observations; these ordinarily ephemeral chemical species were prepared photochemically in situ or in electric discharges before deposition.  Spectra of both reactive and unreactive species were subjected to quantitative analysis according to diverse methods, and during further development at Memorial University of Newfoundland I began to formulate sophisticated treatments of spectra of simple compounds, mostly composed of diatomic molecules, that culminated in more than a hundred research articles in reputable journals and a monograph "The Vibrational and Rotational Spectrometry of Diatomic Molecules":
        In relation to this book, a worksheet in Maple, prepared with Maple V release 5.1, is available in two forms, as text readable with this browser and as a worksheet that as a file can be transferred to another machine for execution under Maple

         Much progress achieved in analysis of molecular spectra resulted from use of computers.  Since my initial acquaintance in 1959 with electronic digital computers, first ALWAC-3G at University of British Columbia and then EDSAC-2 at University of Cambridge, I have maintained an interest in application of computers to assist learning.  An early project was to prepare a programme that would facilitate a reduction of data from xray diffraction of powders to yield parameters of unit cells; this programme was employed by students to process their data measured in an undergraduate laboratory.  In 1967 in University of Newfoundland I began to incorporate use of programmable calculators into undergraduate courses in chemistry, and thereafter continued to promote educational applications of computers.

          In 1973 I began work with symbolic computation, initially with PL1-Formac on IBM 360/50 computer at Australian National University, and subsequently Altran, Reduce and Mathlab and other processors on various computers.  After 1980, in which my review making a distinction  between stone-age computing and modern mathematical computation appeared in a technical magazine, I presented lectures in several countries around the world on symbolic computation and its applications in teaching and research in science and engineering.  In 1982 I was interviewed on ABC Science Show, on Australian national radio network, about symbolic computation and its applications, and separately on community radio station 2XX in Canberra.  Also in 1982 I published the first paper in an international journal describing explicit applications of symbolic computation in chemistry, although during the previous two decades a few chemical papers had been published containing results of such computations for specific purposes.  An interactive electronic textbook has been published on

Mathematics for Chemistry with Symbolic Computation
of which Part I treats mathematics for chemistry -- the mathematics that an instructor of courses in chemistry would hope and expect that his students might learn in courses typically taught by professors of mathematics, and Part II treats mathematics of chemistry -- the mathematical applications that an instructor of chemistry might include within a particular course on analytical chemistry (chemometrics), inorganic, organic, physical or theoretical chemistry. Part I comprises chapters of which the titles are
  • 0 Exemplary illustrations of use of Maple
  • 1 Numbers, symbols and elementary functions
  • 2 Plotting, geometry, trigonometry and functions
  • 3 Differentiation
  • 4 Integration
  • 5 Calculus with multiple independent variables
  • 6 Linear algebra
  • 7 Differential and integral equations
  • 8 Probability, statistics, regression and optimization
  • Part II includes chapters of which the titles are
  • 9 Chemical equilibrium
  • 10 Group theory
  • 11 Graph theory
  • 12a Introduction to quantum mechanics
  • 13a Introduction to optical molecular spectrometry
  • with further chapters in course of development and preparation.

              Precisely measured spectra of small molecules conventionally yield accurate information about molecular structure and properties, particularly when both mechanical and extra-mechanical effects are taken into account.  Structural properties of molecules and chemical matter are naturally associated in the mind of a chemist with the nature of chemical binding.  As a result of my research and teaching from the earliest years, and particularly on attending inspiring lectures presented by H. C. Longuet-Higgins in Cambridge, I became aware of a disparity between common descriptions of chemical bonds and a rigorous mathematical basis of such descriptions.  Related ideas were eventually published in part in a famous paper in Journal of Chemical Education (volume 67, pages 280-289) with title

    The Nature of the Chemical Bond 1990
    and subtitle
    There is No Such Thing as an Orbital
    devoted mostly to aspects of covalent bonds, whereas aspects of ionic bonds are treated in a separate article published in 1996.  In an article
    Does the Nature of the Chemical Bond Matter?
    published in South African Journal of Science also in 1996, I discuss prospective deleterious effects in chemical education resulting from inadequate knowledge of mathematical basis of qualitative descriptions of chemical phenomena. A further major discussion of fundamental aspects of quantum mechanics and its relation to chemistry was published in Computational Spectroscopy (editor J. Grunenberg), chapter 1,
    Concepts in Computational Spectrometry -- The Quantum and Chemistry
    (Wiley-VCH, Weinheim Germany, 2010). Another book of which I was coeditor with J. C. A. Boeyens has title
    Models, Mysteries and the Magic of Molecules

              For several years I served as Technical Editor of Chinese Journal of Physics, because of my appreciation of grammar and composition in technical English, for which reason I was requested to offer a popular but demanding course in National Tsing Hua University.  Even before being appointed Coordinator of Metric Conversion in Memorial University of Newfoundland, I became conversant with the International System of Symbols, Units and Notation.  Although there is general agreement that printed scientific discourse must be both concise and precise, and that SI units provide a proper medium in which to express quantitative information, practice is sadly deficient in these respects, because literary and technical education of scientists in many countries is deficient.