References
- Lykos P (1997) Chapter 2 “The evolution of computers in chemistry. In: Zielinski TJ, Swift ML
(eds) Using computers in chemistry and chemical education. American Chemical Society,
Washington DC - (a) Westheimer FH, Mayer JE (1946) J Chem Phys 14:733. (b) Hill TL (1946) J Chem Phys
14:465. (c) Westheimer FH (1947) J Chem Phys 15:252. (d) Dostrovsky I, Hughes ED, Ingold
CK (1946) J Chem Soc 173 - H€uckel E (1931) Z Physik 70:204, and subsequent papers (see H€uckel E (1975) Ein Gelehr-
tenleben. Ernst und Satire. Verlag Chemie, Weinheim, pp 178–179) - E.g. (a) The pioneering popularization: Roberts JD (1962) Notes on molecular orbital
calculations. Benjamin, New York. (b) A detailed treatment: Streitweiser A (1961) Molecu-
lar orbital theory for organic chemists. Wiley, New York. (c) Perhaps the definitive presen-
tation of the simple H€uckel method is Heilbronner E, Bock H (1968) Das HMO Modell und
seine Anwendung. Verlag Chemie, Weinheim, Germany, vol. 1 (basics and implemen-
tation); (1970) vol. 2, (examples and solutions); (1970) vol. 3 (tables of experimental
and calculated quantities). An English translation of vol. 1 is available: English edition:
Heilbronner E, Bock H (1976) The HMO model and its application. Basics and manipula-
tion. Verlag Chemie - Wheeler LP (1951) Josiah Willard Gibbs. The history of a great mind. Yale University Press,
New Haven, Ct - Reviews in Computational Chemistry, Lipkowitz KB, Boyd DB (eds) vols 1–18; Lipkowitz
KB, Larter R, Cundari TR (eds) vols 19–21; Lipkowitz, KB, Cundari TR, Gillet VJ (eds)
vol 22; Lipkowitz KB, Cundari TR (eds) vols 23–26. VCH, New York. http://chem.iupui.edu/
rcc/rcc.html.
Chapter 1, Harder Questions, Answers
Q2
Can “conventional” physical chemistry, such as the study of kinetics, thermody-
namics, spectroscopy and electrochemistry, be regarded as a kind of computational
chemistry?
First, let’s realize that the boundaries between the old divisions of chemistry –
organic, inorganic, physical, theoretical – are no longer sharp: all chemists should
have a fair amount of theory, and with the help of this a chemist from one of the four
divisions (one hesitates to stress the term division) should not be a complete
outsider in any of the other three. That said, whether someone working in one of
the “conventional” fields is doing computational chemistry depends: the term could
be taken to mean calculation used to anticipate or rationalize experimental results,
to predict unrealized chemistry, or to explain (usually puzzling) experimental
results. So a kineticist might use computations to predict or explain rate constants,
or an organic chemist might use computations to predict or explain the properties of
novel organic compounds.
586 Answers