Thermodynamic functions of germane isotopologues AGeH4 (A = 70, 72, 73, 74, 76) calculated from high-resolution IR spectra

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2024-05-11 DOI:10.1016/j.jms.2024.111914
I.A. Velmuzhova , M.A. Koshelev , A.P. Velmuzhov , O.N. Ulenikov , O.V. Gromova
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Abstract

Standard thermodynamic functions of germane isotopologues 70GeH4, 72GeH4, 73GeH4, 74GeH4, and 76GeH4 are calculated in “harmonic oscillator – rigid rotator” and “anharmonic oscillator – oscillating non-rigid rotator” approximations and by the direct summation of the experimental energy values. To found the values of thermodynamic functions in the 200–700 K temperature range, approximation coefficients are determined by regression analysis. The isotope effect influence on the values of the standard isobaric heat capacity, entropy, enthalpy of heating, and the reduced isobaric-isothermal potential of germane is established. Limiting requirements for the accuracy of determining the spectral parameters for detecting the influence of the isotope effect on the thermodynamic functions and interatomic distances in the germane molecule are formulated.

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根据高分辨率红外光谱计算的胚芽同素异形体 GeH4(A = 70、72、73、74、76)的热力学函数
种同素异形体 70GeH4、72GeH4、73GeH4、74GeH4 和 76GeH4 的标准热力学函数是通过 "谐波振荡器--刚性旋转器 "和 "非谐波振荡器--振荡非刚性旋转器 "近似以及实验能量值的直接求和计算得出的。为了找到 200-700 K 温度范围内的热力学函数值,通过回归分析确定了近似系数。确定了同位素效应对标准等压热容、熵、加热焓和还原等压等温势值的影响。为检测同位素效应对胚芽烷分子热力学函数和原子间距离的影响,对确定光谱参数的准确性提出了限制性要求。
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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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