{"title":"Bond Dissociation Energy of CO<sub>2</sub> with Spectroscopic Accuracy Using State-to-State Resolved Threshold Fragment Yield Spectra.","authors":"Shiyan Gong, Peng Wang, Yuxiang Mo","doi":"10.1021/acs.jpclett.4c02638","DOIUrl":null,"url":null,"abstract":"<p><p>In this study, we present a precise determination of the bond dissociation energy of CO<sub>2</sub> using state-to-state resolved threshold fragment yield spectra at a photoexcitation wavelength of around 92 nm. Our findings show that the bond dissociation energy of CO<sub>2</sub>, CO<sub>2</sub> → CO + O, is 43976.12(15) cm<sup>-1</sup> or 526.0714(18) kJ/mol. Furthermore, by incorporating our previously measured bond dissociation energies for CO and O<sub>2</sub>, we determined the dissociation energy of CO<sub>2</sub> into C + O<sub>2</sub> and the CO<sub>2</sub> atomization energy (CO<sub>2</sub> → C + O + O) to be 92309.73(21) and 133578.92(18) cm<sup>-1</sup> or 1104.2699(25) and 1597.9592(22) kJ/mol, respectively. Thus, the bond dissociation energies of CO<sub>2</sub> for all channels now have uncertainties of 0.2 cm<sup>-1</sup> or 0.002 kJ/mol. These results serve as reference points for the enthalpies of C atom and CO and CO<sub>2</sub> molecules and provide benchmarks for high-level <i>ab initio</i> quantum chemistry calculations.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.4c02638","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this study, we present a precise determination of the bond dissociation energy of CO2 using state-to-state resolved threshold fragment yield spectra at a photoexcitation wavelength of around 92 nm. Our findings show that the bond dissociation energy of CO2, CO2 → CO + O, is 43976.12(15) cm-1 or 526.0714(18) kJ/mol. Furthermore, by incorporating our previously measured bond dissociation energies for CO and O2, we determined the dissociation energy of CO2 into C + O2 and the CO2 atomization energy (CO2 → C + O + O) to be 92309.73(21) and 133578.92(18) cm-1 or 1104.2699(25) and 1597.9592(22) kJ/mol, respectively. Thus, the bond dissociation energies of CO2 for all channels now have uncertainties of 0.2 cm-1 or 0.002 kJ/mol. These results serve as reference points for the enthalpies of C atom and CO and CO2 molecules and provide benchmarks for high-level ab initio quantum chemistry calculations.
期刊介绍:
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.