Abstract
The role that model compounds can play in understanding the vibrational eigenvectors of molecules is discussed. Assigning the spectra of model compounds is of particular importance and the individual-scaling approach, that has been used with isolated molecule ab-initio calculations, is outlined. Special emphasis is given to recent work on assigning the spectra of three 5–6 heterobicyclic systems; indole, benzimidazole and isatin.
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P C H Mitchell, S F Parker, A J Ramirez-Cuesta and J Tomkinson, Vibrational spectroscopy with neutrons (World Scientific Press, Singapore, 2005)
John Tomkinson, Jennifer Riesz, Paul Meredith and Stewart F Parker, Chem. Phys. 345, 230 (2008)
J Tomkinson, M Bacci, M Picollo and D Colognesi, Vibrational spectroscopy, J. Phys. Chem. A accepted
A K Grafton and R A Wheeler, Comput. Phys. Commut. 113, 78 (1998)
A J Ramirez-Cuesta, Comput. Phys. Commun. 157, 226 (2004)
M J Frisch et al, GAUSSIAN98, Revision A 3, Gaussian, Inc., Pittsburgh (1998)
D Colognesi, M Celli, F Cilloco, R J Newport, S F Parker, V Rossi-Albertini, F Sacchetti, J Tomkinson and M Zoppi, Appl. Phys. A74(Suppl.), S64 (2002); also: http://www.isis.rl.ac.uk/molecularSpectroscopy/tosca/index.htm
J Tomkinson, J. Phys. Chem. A112, 6115 (2008)
C J Dik-Edixhoven, H Schent and H Van der Meer, Cryst. Struct. Commun. 2, 23 (1973)
G Herzberg, Molecular spectra and structure, II infrared and Raman spectra of polyatomic molecules (Van Nostrand, New York, 1945) p. 118
D W Scott, J. Mol. Spectrosc. 37, 77 (1971)
see also T D Klots, R D Chirico and W V Steele, Spectrochim. Acta A50, 765 (1994) (table 4)
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Tomkinson, J. Analysis of inelastic neutron scattering results on model compounds of the nitrogenous bases of the nucleotides. Pramana - J Phys 71, 745–754 (2008). https://doi.org/10.1007/s12043-008-0264-0
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DOI: https://doi.org/10.1007/s12043-008-0264-0