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IR Spectra of Photopolymerized C 60 Films. Experimental and Density Functional Theory Study

✍ Scribed by Stepanian, Stepan G.; Karachevtsev, Victor A.; Plokhotnichenko, Alexander M.; Adamowicz, Ludwik; Rao, Apparao M.


Book ID
120511948
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
160 KB
Volume
110
Category
Article
ISSN
0022-3654

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Density functional theory study on molec
✍ 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