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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 2
BKCSDE 23(2)
February 20, 2002 

 
Title
Vibrational Analysis of Ferrocyanide Complex Ion Based on Density Functional Force Field
Author
Sun-Kyung Park, Choong-Keun Lee, Sang-Ho Lee, Nam-Soo Lee
Keywords
Ferrocyanide, Vibrational analysis, Normal mode.
Abstract
Vibrational properties of ferrocyanide complex ion, [Fe(CN)6]4- , have been studied based on the force constants obtained from the density functional calculations at B3LYP/6-31G** level by means of the normal mode analysis using new bond angle and linear angle internal coordinates recently developed. Vibrations of ferrocyanide were manipulated by twenty-three symmetry force constants. The angled bending deformations of C-Fe-C, the linear bending deformations of Fe-C≡N and the stretching vibrations of Fe-C have been quantitatively assigned to the calculated frequencies. The force constants in the internal coordinates employed in the modified Urey-Bradley type potential were evaluated on the density functional force field applied, and better interaction force constants in the internal coordinates have been proposed. The valence force constants in the general quadratic valence force field were also given. The stretch-stretch interaction and stretch-bending interaction constants are not sensitive to the geometrical displacement in the valence force field.
Page
253 - 261
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