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Trang 1944
THEORETICAL INORGANIC CHEMISTRY Structure , Force Field , Vibrational Frequencies , and IR Intensities of the ScFz Molecule : Ab initio Calculations Including Electron Correlation V. G. Solomonik , V. V. Sliznev , and N. B. Balabanov ...
THEORETICAL INORGANIC CHEMISTRY Structure , Force Field , Vibrational Frequencies , and IR Intensities of the ScFz Molecule : Ab initio Calculations Including Electron Correlation V. G. Solomonik , V. V. Sliznev , and N. B. Balabanov ...
Trang 1946
In the calculations of IR intensities with the inclusion Considering this basis set as a reference for comparison of electron correlation , we used the molecular geome- with the results of calculations obtained using smaller try and ...
In the calculations of IR intensities with the inclusion Considering this basis set as a reference for comparison of electron correlation , we used the molecular geome- with the results of calculations obtained using smaller try and ...
Trang 1947
9 - distance R ( Sc - F ) increases by 0.002 Å , the vibrational frequencies w ; and IR intensities A ; decrease ( W ;, by 23 , 17 , 4 , and 2 cm- ' or 3.6 , 12.9 , 0.5 , and 1.2 % for i = 1 , 2 , 3 , and 4 , respectively ; A ;, by 12.5 ...
9 - distance R ( Sc - F ) increases by 0.002 Å , the vibrational frequencies w ; and IR intensities A ; decrease ( W ;, by 23 , 17 , 4 , and 2 cm- ' or 3.6 , 12.9 , 0.5 , and 1.2 % for i = 1 , 2 , 3 , and 4 , respectively ; A ;, by 12.5 ...
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