Home    Introduction    Why Research?    Tips for using G98    Lab News Award Winner! Background:    Summary of Methods Used    The Basics of Spectroscopy Simple Example:    Theory    The Vibrations Research Topics:    Fatty Acid Methyl Esters (FAMEs)   The Spectra and the Vibrations  Non-Planar Porphyrins   Links   Publications   References	School of Chemistry The Queen's University of Belfast List of references used in these pages Oakes R.E., Beattie J.R., Moss B.W., Bell S.E.J. Conformations, Vibrational Frequencies and Raman Intensities of Short-Chain Fatty Acid Methyl Esters using DFT with 6-31G(d) and Sadlej pVTZ Basis Sets. Journal of Molecular Structure Journal of Molecular Structure - Theochem Vol 586, Issue 1-3, p 91-110 Gaussian 98 (Revision A.9), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. L. Laaksonen: A graphics program for the analysis and display of molecular dynamics trajectories. J. Mol. Graphics 10 (1992) 33. D.L. Bergman, L. Laaksonen and A. Laaksonen: Visualization of Solvation Structures in Liquid Mixtures. J. Mol. Graphics & Modelling 15 (1997) 301. Rauhut G, Pulay P. Transferable Scaling Factors for Density-Functional Derived Vibrational Force-Fields. Journal of Physical Chemistry 1995,99:3093-3100. Bauschlicher CW, Partridge H. A Modification of the Gaussian-2 approach using Density-Functional Theory. Journal of Chemical Physics 1995,103:1788-1791 Foresman JB, Frisch AE. Exploring Chemistry with Electronic Structure Methods. 2nd ed. Pittsburg PA: Gaussian Inc; 1996. Sadlej AJ. Sadlej's polarised electric property basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0 Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352 (http://www.emsl.pnl.gov:/2080/forms/basisform.html). In.