PREDICTION OF THE INFRARED SPECTRA OF WATER MOLECULES IN LOW TEMPERATURE $MATRICES^{\ast}$

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Date

1982

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Ohio State University

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Abstract

The types of interactions experienced by water molecules engaged in complexes with Lewis acids and bases in cryogenic matrices are simulated by ab initio molecular orbital calculations using the 4-31G basis set with the Caussian 76 program. The infrared spectra of the water molecules are predicted in this way and tested by consideration of the experimental spectra.

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$^{\ast}$Support from the National Science Foundation Grant No. CHES1-01131 is gratefully acknowledged.

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