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Theoretical prediction of geometries and vibrational infrared spectra of ruthenium oxide molecules

✍ Scribed by Hendrik F. Hameka; James O. Jensen; Jack G. Kay; Carey M. Rosenthal; George L. Zimmerman

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
326 KB
Volume
150
Category
Article
ISSN
0022-2852

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Optimized geometries and complete, scaled quadratic force fields of HCOCN and HCSCN have been determined at different theoretical levels (HF/4-21, HF/6-3lG\*\*; geometries also at MP2/6-3lG\*\* and MP2/6-31 lG\*\*). Frequencies calculated from the force fields confirm, with one exception, the assign