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Calculated trends of OH infrared stretching vibrations with composition and structure in aluminosilicate molecules

Kubicki, J. D. and Sykes, Dan and Rossman, George R. (1993) Calculated trends of OH infrared stretching vibrations with composition and structure in aluminosilicate molecules. Physics and Chemistry of Minerals, 20 (6). pp. 425-432. ISSN 0342-1791 .

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Ab initio, molecular orbital calculations have been performed on a variety of hypothetical aluminosilicate molecules to investigate relationships among composition, structure, and infrared spectra of OH. Vibrational analyses of the full-optimized molecular geometries at the 3–21G** level were performed with Gaussian 92 to determine theoretical infrared spectra. Theoretical infrared OH frequencies, ν(OH), shift 10 to 100 cm^(−1) with ionic substitutions. The inverse correlation of theoretical infrared OH intensities with OH stretching frequencies in these aluminosilicate molecules is similar to that observed for aluminosilicate glasses (Paterson 1982). O-H bond lengths, H-bond distances, and H-bond angles correlate with frequency. The dominant factor affecting ν(OH) is the H-bond distance, if this distance is less than 2 Å. Beyond H-bond distances of 2 Å, structural and compositional effects exert competitive influences on ν(OH).

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Rossman, George R.0000-0002-4571-6884
Additional Information:© 1993 Springer-Verlag. Received June 23, 1993; Revised, accepted August 24, 1993. JDK acknowledges the support of the Schlumberger Corporation, NSF grant EAR91-17946 (to G. A. Blake), and NASA grant NAGW 2320 (to E. M. Stolper). DS acknowledges support from NSF grant EAR89-04375 (to P.J. Wyllie). GRR acknowledges support from NSF grant EAR92-18980. Computational facilities were provided by the Molecular Simulation Center (W.A. Goddard) of the Beckman Institute at Caltech, the Pittsburgh Supercomputing Center, and E. M. Stolper.
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Schlumberger CorporationUNSPECIFIED
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ID Code:39678
Deposited By: Jason Perez
Deposited On:01 Aug 2013 22:52
Last Modified:14 Feb 2017 23:42

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