{"title":"用于气相分子外价电离势计算的交换相关函数的进一步研究","authors":"Maximiliano Segala , Delano P. Chong","doi":"10.1016/j.elspec.2024.147459","DOIUrl":null,"url":null,"abstract":"<div><p>Earlier study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of 31 molecules shows that our Density Functional Theory (DFT) method called ∆PBE0(SAOP) performs very well except for the three perhalogenated molecules included in the study. The present work expands the study to 85 molecules including 40 containing halogens. Analysis of a total of 500 vertical ionization potentials (VIPs) confirms that ∆PBE0(SAOP) continues to excel for nonhalogenated molecules with an average absolute deviations (AAD) of 0.19 eV and reveals that the best method for halogenated molecules is ∆mPW1K(SAOP) with an AAD of 0.21 eV.</p></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"274 ","pages":"Article 147459"},"PeriodicalIF":1.8000,"publicationDate":"2024-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Further study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of gas-phase molecules\",\"authors\":\"Maximiliano Segala , Delano P. Chong\",\"doi\":\"10.1016/j.elspec.2024.147459\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Earlier study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of 31 molecules shows that our Density Functional Theory (DFT) method called ∆PBE0(SAOP) performs very well except for the three perhalogenated molecules included in the study. The present work expands the study to 85 molecules including 40 containing halogens. Analysis of a total of 500 vertical ionization potentials (VIPs) confirms that ∆PBE0(SAOP) continues to excel for nonhalogenated molecules with an average absolute deviations (AAD) of 0.19 eV and reveals that the best method for halogenated molecules is ∆mPW1K(SAOP) with an AAD of 0.21 eV.</p></div>\",\"PeriodicalId\":15726,\"journal\":{\"name\":\"Journal of Electron Spectroscopy and Related Phenomena\",\"volume\":\"274 \",\"pages\":\"Article 147459\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-06-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Electron Spectroscopy and Related Phenomena\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0368204824000422\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"SPECTROSCOPY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electron Spectroscopy and Related Phenomena","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0368204824000422","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
Further study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of gas-phase molecules
Earlier study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of 31 molecules shows that our Density Functional Theory (DFT) method called ∆PBE0(SAOP) performs very well except for the three perhalogenated molecules included in the study. The present work expands the study to 85 molecules including 40 containing halogens. Analysis of a total of 500 vertical ionization potentials (VIPs) confirms that ∆PBE0(SAOP) continues to excel for nonhalogenated molecules with an average absolute deviations (AAD) of 0.19 eV and reveals that the best method for halogenated molecules is ∆mPW1K(SAOP) with an AAD of 0.21 eV.
期刊介绍：
The Journal of Electron Spectroscopy and Related Phenomena publishes experimental, theoretical and applied work in the field of electron spectroscopy and electronic structure, involving techniques which use high energy photons (>10 eV) or electrons as probes or detected particles in the investigation.
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