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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 49, Number 6
JKCSEZ 49(6)
December 20, 2005 

Direct Evaluation of Equilibrium Structure for Tetrahedrally Symmetric Molecule Using Real-Time Gas Electron Diffraction

실시간 기체 전자 회절을 사용한 정사면체 대칭 분자의 평형구조 결정
Seong Seob Seo*, John D. Ewbank, A. A Ischenko

Seong Seob Seo*, John D. Ewbank, A. A Ischenko
시간 기체 전자 회절, 누적분석, 평형구조(CF4) , Real Time Gas Electron Diffraction, Comulant Analysis, Equilibrium Structure (CF4)
누적분석(CA)법과 실시간 기체 전자 회절(GED/RT)을 함께 사용하여 온도 범위 298-673 K에서 정사면체 대칭 분자의 구조 파라미터를 구하고 이를 단순 누적분석(SCA)법과 전통적인 방법으로 얻은 파라미터와 비교하였다. C-F 결합의 평형거리(re)를 고분해능 분광법으로 얻은 비조화 힘 장의 정확도를 재는 기준으로 사용하여 다섯 가지 다른 비조화 힘 장의 정확도를 테스트하였다. CA와 SCA로 결정한 CF4 분자의 C-F 평형 거리는 298 K에서 131.51(4) pm 였다.

The cumulant analysis (CA) method was expanded to tetrahedrally symmetric molecules. In conjunction with real time gas electron diffraction (GED/RT), the method was applied to study the molecular structural parameters of CF4 over the temperature range from 298 to 673K. The molecular parameters of CF4 by the cumulant analysis method were compared with those from the simplified cumulant analysis (SCA) and traditional method. The value of the equilibrium distance (re) for bonded distance C-F was used as a criterion for the accuracy of anharmonic force fields obtained from high resolution spectroscopy. The accuracies of five different anharmonic forces fields have been tested by using CA. The equilibrium structural parameters of CF4 were obtained by CA and SCA. The equilibrium distances (re) were 131.51(4) pm by SCA for C-F of CF4 at 298K.

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