He (Iα) photoelectron spectra of some higher aromatic perfluoro compounds

Bastide, J.; Hall, Douglas A.; Heilbronner, E.; Maier, John P.; Plevey, R. G.

doi:10.1016/0368-2048(79)85020-3

Cited by 23 publications

(8 citation statements)

References 5 publications

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“…The calculated adiabatic ionization potentials (AIPs) corrected with zero‐point energies and the OPs of the compounds are shown in Table . The calculated AIPs in gas phase are in good agreement with the corresponding experimental values . The MD and mean absolute deviation (MAD) between the calculated and experimental values are 0.06 and 0.09 eV, respectively.…”

Section: Methodssupporting

confidence: 76%

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Lee¹

2017

Bulletin Korean Chem Soc

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Section: Methodssupporting

confidence: 76%

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Lee¹

2017

Bulletin Korean Chem Soc

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“…The room-temperature photoelectron spectrum of C 6 F 6 , measured by Bastide et al, might afford an opportunity to verify the presence of hot bands. Indeed, a detailed examination of their data reveals that their onset spectrum tails down to 9.6 eV.…”

Section: Discussionmentioning

confidence: 99%

Appearance Potential of CF₃⁺ in the Dissociative Photoionization of CF₃Br

2005

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Measurements of the appearance potential for the production of CF3+ in the photoionization of CF3Br are in sharp disagreement, contributing to controversy in the heat of formation of CF3+. We reexamine our previous work and add additional experiments, obtaining AP(CF3+/CF3Br) = 11.64 +/- 0.04 eV as the average of four measurements made under widely different conditions. This is higher by 0.08 eV than the value we reported previously. Our new value for Delta(f)H0 degrees (CF3+) is now 88.0 +/- 0.9 kcal mol(-1). We compare our method with other techniques.

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“…The vertical IPs from the photoelectron spectroscopy ,, are also included. Table is the same as Table but for the HAB7– set of molecules, where the experimental IPs were taken from refs − . Table includes the vertical EAs calculated with the coupled cluster (CC) methods for comparison (to our knowledge, there is no experimental report on their vertical EAs).…”

Section: Resultsmentioning

confidence: 99%

Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional

Kitoh-Nishioka

Ando

2019

J. Phys. Chem. C

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Computation of charge-transfer coupling energy with a nonempirically tuned range-separated density functional is examined. The results are assessed by comparing with the high-level ab initio benchmark data sets, HAB11 ( Kubas Kubas J. Chem. Phys.2014140104105) of 11 cation radical homodimers and HAB7– ( Kubas Kubas Phys. Chem. Chem. Phys.20151714342) of 7 anion radical homodimers. The mean relative unsigned errors (MRUEs) of the charge-transfer coupling energy were 3.2% for the HAB11 set and 7.3% for the HAB7– set. The MRUEs of the exponential decay constant along the face-to-face intermolecular distance were 2.2% for the HAB11 set and 4.9% for the HAB7– set. The errors were always smaller than those from the popular B3LYP functional and, in most cases, smaller than those reported in previous studies. We also found nearly linear correlations between the tuned range-separated parameter μ and the energies of highest occupied and lowest unoccupied orbitals of the monomers and between 1/μ and the number of double bonds in the monomers.

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He (Iα) photoelectron spectra of some higher aromatic perfluoro compounds

Cited by 23 publications

References 5 publications

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Appearance Potential of CF₃⁺ in the Dissociative Photoionization of CF₃Br

Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional

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He (Iα) photoelectron spectra of some higher aromatic perfluoro compounds

Cited by 23 publications

References 5 publications

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Oxidation Potentials of Selected Perfluorinated Polycyclic Aromatic Hydrocarbons Calculated Using Density Functional Theory

Appearance Potential of CF3+ in the Dissociative Photoionization of CF3Br

Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional

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Product

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Appearance Potential of CF₃⁺ in the Dissociative Photoionization of CF₃Br