PREDICTION OF THE INFRARED SPECTRA OF WATER MOLECULES IN LOW TEMPERATURE $MATRICES^{\ast}$
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Date
1982
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Publisher
Ohio State University
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.