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Vibrational Analysis of Ferrocyanide Complex Ion Based on Density Functional Force Field
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  • Vibrational Analysis of Ferrocyanide Complex Ion Based on Density Functional Force Field
  • Vibrational Analysis of Ferrocyanide Complex Ion Based on Density Functional Force Field
저자명
Park. Sun-Kyung,Lee. Choong-Keun,Lee. Sang-Ho,Lee. Nam-Soo
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2002년|23권 2호|pp.253-261 (9 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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/$6-31G^{astast}$ 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${equiv}$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.