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
✦ LIBER ✦
Prediction of Vibrational Spectra of Polysaccharides—Simulated IR Spectrum of Cellulose Based on Density Functional Theory (DFT)
✍ Scribed by Barsberg, Søren
- Book ID
- 115486792
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 745 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0022-3654
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