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선택한 단어 수는 30입니다.
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제안 방법
- With respect to the current study, the presence of three stable conformations of n-pentane meant that the spectra could be interpreted as resulting from three spectroscopically different species, each having its own set of vibrational frequency and intensity parameters. According to the IR and Raman frequencies and intensities of each conformation, the detailed spectra information of the specific conformation and the corresponding correlation between frequency and vibrational mode could be obtained. Hence, ab initio calculations were useful tools to carry out the vibrational study of n-alkanes.
- In this work, we investigated the overall IR and Raman spectra of n-pentane by ab initio calculations. The Hatee-Fock (HF) method and the 6-31G basis set provided a good description of normal mode frequencies and intensities of three stable conformations of n-pentane.
이론/모형
- programs. The Hartree-Fock (HF) method and the 6-31G basis set were used to obtain the optimized geometries and frequencies for each molecule in this work. For the n-alkanes, the 6-31G basis set19, 29 was proved to be good enough.
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