=============== Relevant Papers =============== Visualization of Raman and ROA Generation ========================================= * W. Hug, "Raman Optical Activity Spectroscopy" in *"Handbook of Vibrational Spectroscopy"*, J. M. Chalmers and P. R. Griffiths, Eds. (John Wiley, Chichester, 2002), Vol. 1, 745-758 * W. Hug, "Visualizing Raman and Raman optical activity generation in polyatomic molecules", *Chem. Phys.* **264** (2001) 53-69 [#]_ * **Applications**: * W. Hug, G. Zuber, A. Meijere, A.F. Khlebnikov, H.J. Hansen, "Raman Optical Activity of a Purely σ-Bonded Helical Chromophore : (-)-(M)-σ-[4]Helicene", *Helv. Chim. Acta* **84** (2001) 1-21 [#]_ * G. Zuber, W. Hug, "Computational Interpretation of Vibrational Optical Activity : The ROA Spectra of (4S)-4-Methylisochromane and the (4S)-Isomers of Galaxolide®", *Helv. Chim. Acta* **87** (2004) 2208-2233 [#]_ * V. Liégeois, O. Quinet, B. Champagne, J. Haesler, G. Zuber, W. Hug, "Analysis of the VROA signals of helical heptasilanes using an atomistic approach", *Vib. Spectrosc.* **42** (2006) 309-316 [#]_ * V. Liégeois, B. Champagne, "Vibrational Raman optical activity of π-conjugated helical systems: Hexahelicene and heterohelicenes", *J. Comput. Chem.*, **30** (2006) 1261-1278 [#]_ * M. Fedorovsky, H. Gerlach, W. Hug, "Absolute Conformations of the (-)-[9](2,5)Pyridinophane Molecule", *Helv. Chim. Acta* **92** (2009) 1451-1465 [#]_ Theory of Raman and ROA ======================= * L. Barron, "Molecular Light Scattering and Optical Activity", (Cambridge University Press, 2nd edition, 2004) Visualization of IR and VCD =========================== * W. Hug, J. Haesler, "Is the Vibrational Raman Optical Activity of (R)-[2H1, 2H3, 2H3]-Neopentane Measurable?" *Int. J. Quant. Chem.* **104** (2005) 695-715 [#]_ Alternative way to visualize VCD ================================ * L.A. Nafie, "Electron Transition Current Density in Molecules. 1. Non-Born-Oppenheimer Theory of Vibronic and Vibrational Transitions", *J. Phys. Chem. A* **101** (1997) 7826-7833 [#]_ * T.B. Freedman, X. Gao, M.L. Shih, L.A. Nafie, "Electron Transition Current Density in Molecules. 2. Ab Initio Calculations for Electronic Transitions in Ethylene and Formaldehyde", *J. Phys. Chem. A* **102** (1998) 3352-3357 [#]_ Theory of VCD ============= * L. Nafie, "Velocity-gauge formalism in the theory of vibrational circular dichroism and infrared absorption", *J. Chem. Phys.* **96** (1992) 5687-5702 [#]_ * P.J. Stephens, F.J. Devlin, C.S. Ashvar, C.F. Chabalowski, M.J. Frisch, "Theoretical Calculation of Vibrational Circular Dichroism Spectra", *Faraday Discuss.* **99** (1994) 103-119 [#]_ Correlation of Normal Modes =========================== * W. Hug, M. Fedorovsky, "Characterizing vibrational motion beyond internal coordinates", *Theor. Chem. Acc.* **119** (2006) 113-131 [#]_ * **Applications**: * M. Fedorovsky, "Exploring Vibrational Optical Activity with PyVib2", *Computing Letters* **2** (2006) 233-236 [#]_ * W. Hug, "Understanding Normal Modes of Molecules and Clusters", *Computing Letters* **2** (2006) 251-254 [#]_ Orientational Alignment ======================= * W. Kabsch, "A solution for the best rotation to relate two sets of vectors", *Acta Chryst. A* **32** (1976) 922-923 * W. Kabsch, "A discussion of the solution for the best rotation to relate two sets of vectors", *Acta Chryst. A* **34** (1978) 827-828 * G.R. Kneller, "Superposition of molecular structures using quaternions", *Mol. Simul.* **7** (1991) 113-119 * **Applications**: D.J. Heisterberg, "A program to superimpose atoms of two molecules by the quaternion method", http://www.ccl.net/cca/software/SOURCES/C/quaternion-mol-fit/quatfit.c .. rubric:: Downloadable articles .. note:: You or your institution should have a subscription to the correspodent journal. .. [#] [ `doi:10.1016/S0301-0104(00)00390-6 `_ ] .. [#] [ `doi:10.1002/1522-2675(20010131)84:1%3C1::AID-HLCA1%3E3.0.CO;2-A `_ ] .. [#] [ `doi:10.1002/hlca.200490200 `_ ] .. [#] [ `doi:10.1016/j.vibspec.2006.05.026 `_ ] .. [#] [ `doi:10.1002/jcc.21151 `_] .. [#] [ `doi:10.1002/hlca.200900023 `_ ] .. [#] [ `doi:10.1002/qua.20600 `_ ] .. [#] [ `doi:10.1021/jp9706137 `_ ] .. [#] [ `doi:10.1021/jp972345i `_ ] .. [#] [ `doi:10.1063/1.462668 `_ ] .. [#] [ `doi:10.1039/FD9949900103 `_ ] .. [#] [ `doi:10.1007/s00214-006-0185-2 `_ ] .. [#] [ `doi:10.1163/157404006779194132 `_ ] .. [#] [ `doi:10.1163/157404006779194178 `_ ]