Density functional theory study on molec
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Jรณzef S. Kwiatkowski; Jerzy Leszczynski
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Article
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1997
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John Wiley and Sons
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English
โ 178 KB
๐ 2 views
Density functional theory with the combined Becke3-LYP exchangeแcorrelation energy w ลฝ . x ลฝ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict ลฝ . molecular parameters geometries, rotational constants, dipole moments and vibrational ลฝ . IR spectra harmonic wavenumb