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
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. (2006);
[ doi:10.1007/s00214-006-0185-2 ]
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
|