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

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
I.A. Velmuzhova , M.A. Koshelev , A.P. Velmuzhov , O.N. Ulenikov , O.V. Gromova
{"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 ,&nbsp;M.A. Koshelev ,&nbsp;A.P. Velmuzhov ,&nbsp;O.N. Ulenikov ,&nbsp;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 ,&nbsp;M.A. Koshelev ,&nbsp;A.P. Velmuzhov ,&nbsp;O.N. Ulenikov ,&nbsp;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}
引用次数: 0

摘要

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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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

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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信