Essentials of Computational Chemistry

REFERENCES 351
The use of computed spectra to bolster structural assignments has seen heavy use in
matrix isolation experiments. This is a slightly atypical example, insofar as the species
involved actually require some careful attention to non-dynamical correlation, but represents
an excellent example of how theory can aid experiment in the identification of short-lived
reactive species.
Bibliography and Suggested Additional Reading
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Helgaker, T., Jaszunski, M., and Ruud, K. 1999. ‘Ab Initio Methods for the Calculation of NMR
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Jensen, F. 1999. Introduction to Computational Chemistry, Wiley: Chichester.
Koch, W. and Holthausen, M. C. 2000. A Chemist’s Guide to Density Functional Theory, Wiley-VCH:
Weinheim.
Kubinyi, H. 2003. ‘Comparative Molecular Field Analysis (CoMFA)’, in Handbook of Chemoinformatics.
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Leach, A. R. 2001. Molecular Modelling, 2nd Edn., Prentice Hall: London.
Levine, I. N. 1975. Molecular Spectroscopy, Wiley, New York.
Malkin, V. G., Malkina, O. L., Eriksson, L. A., and Salahub, D. R. 1995. ‘The Calculation of NMR
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Thompson, J. D., Cramer, C. J., and Truhlar, D. G. 2003. ‘Parameterization of Charge Model 3 for
AM1, PM3, BLYP, and B3LYP’, J. Comput. Chem., 24, 1291.
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Wilson, E. B., Jr., Decius, J. C., and Cross, P. C. 1955. Molecular Vibrations, Dover: New York.
References
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