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A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds

✍ Scribed by Sosa, Carlos; Andzelm, Jan; Elkin, Brad C.; Wimmer, Erich; Dobbs, Kerwin D.; Dixon, David A.


Book ID
118122647
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
875 KB
Volume
96
Category
Article
ISSN
0022-3654

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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