Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113192
Abstract: Abstract The site of the greatest electronic density of the highest-occupied molecular orbital (HOMO) is often taken to be the location of the most energetic electrons in a molecule, and thus the most likely site… read more here.
Keywords: energetic electrons; ionization energy; local ionization; average local ... See more keywords
Ionization energy and thermochemistry of CF2Cl2 determined from threshold photoelectron spectroscopy
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138631
Abstract: Abstract In this work, we performed a joint study of threshold photoelectron spectroscopy and density functional calculations on photoionization of CF2Cl2. Using the optimized geometries and vibrational frequencies of the CF2Cl2 neutral and cation in… read more here.
Keywords: threshold photoelectron; spectroscopy; cf2cl2; photoelectron spectroscopy ... See more keywords
Predict Ionization Energy of Molecules Using Conventional and Graph-Based Machine Learning Models
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01321
Abstract: Ionization energy (IE) is an important property of molecules. It is highly desirable to predict IE efficiently based on, for example, machine learning (ML)-powered quantitative structure-property relationships (QSPR). In this study, we systematically compare the… read more here.
Keywords: learning models; graph based; machine learning; ionization energy ... See more keywords
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00440
Abstract: We calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly… read more here.
Keywords: meta functionals; ionization energy; energy; energy theorem ... See more keywords
Ionization Energy of the Metastable 2 ^{1}S_{0} State of ^{4}He from Rydberg-Series Extrapolation.
Sign Up to like & getrecommendations! Published in 2021 at "Physical review letters"
DOI: 10.1103/physrevlett.127.093001
Abstract: In a recent breakthrough in first-principles calculations of two-electron systems, Patkóś, Yerokhin, and Pachucki [Phys. Rev. A 103, 042809 (2021)PLRAAN2469-992610.1103/PhysRevA.103.042809] have performed the first complete calculation of the Lamb shift of the helium 2 ^{3}S_{1} and… read more here.
Keywords: ionization energy; phys rev; energy; state ... See more keywords