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Structure effects on isomerization pathways and vibrational spectra of epoxysaccharides: a numerical study

✍ Scribed by Svetlana G. Kirillova; Victor M. Andrianov; Rostislav G. Zhbankov


Book ID
105887203
Publisher
Springer
Year
1999
Tongue
English
Weight
243 KB
Volume
101
Category
Article
ISSN
1432-2234

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✍ JΓ³zef S. Kwiatkowski; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 178 KB πŸ‘ 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb