Indian Journal of Science and Technology
Year: 2015, Volume: 8, Issue: 36, Pages: 1-7
O. Kh. Poleshchuk1,2 *, N. B. Egorov1 , D. V. Akimov1 , I. I. Zherin1 and N. A. Zhuravlev1
1 Tomsk Polytechnic University, Lenina Avenue 30, Tomsk - 634050, Russian Federation; [email protected], [email protected], [email protected], [email protected], [email protected]
2 Tomsk State Pedagogical University, ul Kievskaya 60, Tomsk - 634061, Russian Federation
Background/Objectives: The article is devoted to the dependence of the experimental and calculated frequencies in the IR- and Raman-spectra from the molecular mass of the sulfur isotope. Methods/Statistical Analysis: The calculations of the S8 molecules containing the different sulfur isotopes were carried out using the GAUSSIAN’03 program package. The geometries were first optimized at the gradient-corrected DFT level using the three-parameter fit of the exchangecorrelation potential suggested by Becke in conjunction with the LYP exchange potential (B3LYP). All electron 6-31G(d), and extended cc-PVTZ basis sets were used. The absence of imaginary vibration frequencies confirmed the stationary character of the structures. Findings: IR spectra and Raman spectra of the polycrystalline isotopes α-32 S, α-33 S and α-34 S were obtained. It was found that experimental frequencies of the vibrational spectra of the isotopes of sulfur decrease in a linear manner with an increasing mass of the isotope. From the experimental correlations, the oscillation frequencies for the isotope α-36 S were determined. The results obtained demonstrate that the quantum-chemical calculations are sensitive to the isotopic shifts in the vibrational spectra of sulfur isotopes and are able to assess changes in their thermodynamic properties. Applications/Improvements: The effect of a sulfur isotope shift on the change of thermodynamic parameters.
Keywords: 5-6 Words, Drawn from Title, Word Representing the Work
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