Computational Spectroscopy Introduction and Context. Chemistry 713 (a) What is spectroscopy? (b) Model Chemistries. What is Spectroscopy?. A plot of light intensity or power as a function of frequency, , or wavelength,
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(a) What is spectroscopy?
(b) Model Chemistries
(wavenumber is )What kinds of spectroscopy?
Foresman & Frisch, pp 3ff
From the front cover of “Energy Landscapes with Applications to Clusters, Biomolecules, and Glasses”, by David J. Wales, Cambridge University Press, 2003
1. There is a great description of the molecular mechanics method by John Wampler of the U of Georgia on the web at www.bmb.uga.edu/wampler/399/lectures/mm1
2. Allinger, N. L., Yuh, Y. H., & Lii, J-H. (1989) Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 1. J. Am. Chem. Soc. 111, 8551-8565.
3. Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J. Comp. Chem. (1983) 4, 187-217.
Fig. 5.4, p 252 from Wales. On left are 1-D potential energy surfaces, and on left are the corresponding “disconnectivity” graphs.
1. C. J. Cramer, Essentials of Computational Chemistry - Theories and Models, Wiley 2004, p 14.
Empirical + ab initio
MM2 geometry; HF/3-21G Orbital