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Normal Mode Studies for Solids HF, HCl and Polyethylene According to the Pseudolattice Method
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  • Normal Mode Studies for Solids HF, HCl and Polyethylene According to the Pseudolattice Method
  • Normal Mode Studies for Solids HF, HCl and Polyethylene According to the Pseudolattice Method
저자명
Chang. Man-Chai,John. Mu-Shik
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1985년|6권 2호|pp.68-73 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Normal modes of solids HF, HCl and polyethylene having the exciting spectrometric phenomena have been evaluated by taking the lowest temperature phase of these species in the solid. The solids HF and HCl have the same space group as C$_{2}{ u}$, and polyethylene has a space group with D$_{2h}$. The normal modes were obtained by the valence force field with modified force constants and a quantitative description of the normal mode is adjusted by the potential energy distribution (PED). From the PED, the most fittable force constants are also obtained. We have intended to calculate the normal modes by using the smallest size of the model and the simple computational process. To remove the edge effects being occurred in constructing the single cluster model, different from the boundary condition being generally used up to now, the idea of pseudolattice method being successfully applied to MO calculations of solid was extended to normal mode analysis in order to give the same environment for all moecules in a chosen cluster. By using the above valence force field and boundary condition, we obtain the assigned frequencies and compare those results with the results obtained by others.