{"title":"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","authors":"I.A. Velmuzhova , M.A. Koshelev , A.P. Velmuzhov , O.N. Ulenikov , O.V. Gromova","doi":"10.1016/j.jms.2024.111914","DOIUrl":null,"url":null,"abstract":"<div><p>Standard thermodynamic functions of germane isotopologues <sup>70</sup>GeH<sub>4</sub>, <sup>72</sup>GeH<sub>4</sub>, <sup>73</sup>GeH<sub>4</sub>, <sup>74</sup>GeH<sub>4</sub>, and <sup>76</sup>GeH<sub>4</sub> 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.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"402 ","pages":"Article 111914"},"PeriodicalIF":1.4000,"publicationDate":"2024-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic functions of germane isotopologues AGeH4 (A = 70, 72, 73, 74, 76) calculated from high-resolution IR spectra\",\"authors\":\"I.A. Velmuzhova , M.A. Koshelev , A.P. Velmuzhov , O.N. Ulenikov , O.V. Gromova\",\"doi\":\"10.1016/j.jms.2024.111914\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Standard thermodynamic functions of germane isotopologues <sup>70</sup>GeH<sub>4</sub>, <sup>72</sup>GeH<sub>4</sub>, <sup>73</sup>GeH<sub>4</sub>, <sup>74</sup>GeH<sub>4</sub>, and <sup>76</sup>GeH<sub>4</sub> 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.</p></div>\",\"PeriodicalId\":16367,\"journal\":{\"name\":\"Journal of Molecular Spectroscopy\",\"volume\":\"402 \",\"pages\":\"Article 111914\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-05-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285224000419\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285224000419","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
Thermodynamic functions of germane isotopologues AGeH4 (A = 70, 72, 73, 74, 76) calculated from high-resolution IR spectra
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.
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.