Theory of OH Positions and Intensities
Updated 8/04/2020 by GR Rossman
1955
- Nakamoto K, Margoshes M, Rundle R (1955) Stretching frequencies as
a function of distances in hydrogen bonds. Journal of the American
Chemical Society 77, 6480-6486.
1969
- Bellamy LJ, Owen AJ (1969) A simple relation ship between
the
infrared stretching frequencies and the hydrogen bond distances in
crystals. Spectroschimica Acta A25, 329-333.
1986
- Mikenda
W (1986) Stretching frequency versus bond distance correlation of
O–D(H)···Y(Y=N, O, S, Se, Cl, Br, I) hydrogen bonds in solid hydrates. Journal of
Molecular Structure 147, 1–15.
1993
- Kubicki JD, Syukes D, Rossman GR (1993) Calculated Trends of OH
infrared stretching vibrations with composition and structure in
aluminosilicate molecules. Physics and Chemistry of Minerals 20, 425-432.
1994- Wright K, Freer R, Catlow CRA (1994) The energetics and
structure of the hydrogarnet defect in grossular: A computer simulation
study. Physics and Chemistry of Minerals 20, 500-503.
1996- Libowitzky E, Rossman GR (1996) Principles of quantitative
absorbance measurements in anisotropic crystals. Physics and Chemistry
of MInerals 23, 39-327
1997 - Libowitzky E, Rossman GR (1997) An IR absorption calbration
for water in minerals. American MInerlogist 82, 1111-1115.
1999- Libowitzky,
E. (1999) Correlation of O-H stretching frequencies and O-H···O
hydrogen bond lengths in minerals. Monatshefte für Chemie
130, 1047–1059.
2006
- Orlando R, Torres FJ, Pascale F, Ugliengo P
Zicocvich-Wilson C, Dovesi R (2006) Vibrational spectrum of katoite
Ca3Al2[(OH)4]3: A periodic ab initio study. Journal of Physical
Chemistry B, 110, 692-7012008 .
- Balan - Theoretical IR coefficients of OH - Am Min p950
2011- Balan E, Ingrin J, Delattre S, Kovacs I, Glanchard M
(2011) Theoretical infrared spectrum of OH-defects in
forsterite. European Journal of Mineralogy 23, 285-292.
2012
- Spiekermann G, Stelle-MacInnis M, Schmidt C, Jahn S (2012) Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics Journal of Chemical Physics 136, 154501.
- Zhang F, Wight K (2012) Coupled (Li+, Al3+) substitutions in hydrous forsterite. American Mineralogist 97, 425-429.
2013
- Balan E, Blanchard M, Yi HH, Ingrin J (2013)
Theoretical study of OH-defects in pure enstatite. Physics
and Chemistry of Minerals 40, 41-50.
- Withers AC (2013) On the use of unpolarized infrared spectroscopy for quantitative. American Mineralogist 98, 689-697.
2014 - Crépisson C, Bureau H, Blanchard M, Ingrin J, Balan E (2014) Theoretical infrared spectrum of partially protonated cationic vacancies in forsterite. European Journal of Mineralogy 2226, 203-210.
- Dudnikova VB, Urusov VS (2014) Simulation of Forsterite Protonation by the Interatomic Potential Method. Geochemistry International 52, 261-270. [from Geokhimiya 52, 291-301]