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

IF 1.8 4区物理与天体物理 Q2 SPECTROSCOPY

Journal of Electron Spectroscopy and Related Phenomena Pub Date : 2024-06-24 DOI:10.1016/j.elspec.2024.147459

Maximiliano Segala , Delano P. Chong

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引用次数: 0

摘要

早先对 31 种分子的外价电离电位进行的交换相关函数计算研究表明，我们的密度泛函理论（DFT）方法 ∆PBE0(SAOP)性能非常好，只有三种全卤化分子除外。本研究将研究范围扩大到 85 个分子，其中包括 40 个含卤素的分子。对总共 500 个垂直电离电位（VIPs）的分析表明，ΔPBE0(SAOP) 在非卤代分子方面仍然表现出色，平均绝对偏差（AAD）为 0.19 eV，而卤代分子的最佳方法是 ΔmPW1K(SAOP)，平均绝对偏差为 0.21 eV。

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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.

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来源期刊

Journal of Electron Spectroscopy and Related Phenomena 物理-光谱学

CiteScore

3.30

自引率

5.30%

发文量

审稿时长

60 days

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.