Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives

Sell, Jeffrey A.; Kuppermann, Aron

doi:10.1016/0301-0104(78)87086-4

Cited by 59 publications

(22 citation statements)

References 34 publications

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“…The F system at 13.21 eV corresponds to the ionization of the lowest -orbital (2b1) in agreement with the PE spectra of higher substituted chlorobenzenes (19), earlier investigations (21,22) and ab initio results (19). Its stabilization by 0.86 eV as compared to the parent benzene ra2u orbithl is due to bonding interaction with the energetically near chlorine 3p orbital.…”

Section: Electronic Structure Of Substituted Moleculessupporting

confidence: 83%

Photoelectron spectra of acenes. Electronic structure and substituent effects

Klasinc̆¹,

Kovač²,

Güsten³

1983

Pure and Applied Chemistry

116

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The valence-electronic structure of the first three members of the acene series, benzene, naphthalene and anthracene, seems to be confirmed now by their photoelectron (PE) spectra. This especially holds for the r-ionizations which, according to their specific behaviour, can be assigned to different ionization modes. The vibrational fine structure of the observed systems is discussed. The effects of a series of substituents on the electronic structure of the parent molecules were traced in their PE spectra and intercompared. The results for methyl, chloro, methoxy and cyano substitution are described in detail.The effect is most pronounced for the two lowest energy -ionizations (i.e. HOMO and SHOMO in the Koopmans' picture) and can be described by the shift of the mean energy ("center of gravity") of HOMO and SHOMO, and the additional splitting compared to the unsubstituted molecule. Both parameters show good linear dependence for the three series of compounds, thus allowing to formulate general substituent parameters. A linear dependence of the lowest ionization energy with Hammett constants is found to exist as well.

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Section: Electronic Structure Of Substituted Moleculessupporting

confidence: 83%

Photoelectron spectra of acenes. Electronic structure and substituent effects

Klasinc̆¹,

Kovač²,

Güsten³

1983

Pure and Applied Chemistry

116

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“…Energy calibration of the spectra was achieved by adding a small amount of Argon to the gas flow and the resulting photoelectron peaks at 15.759 eV and 15.937 eV, corresponding to the 3p −1 2 P 3 2 Ar + ← Ar ( 1 S 0 ) and 3p −1 2 P 1 2 Ar + ← Ar ( 1 S 0 ) transitions, were then used to correct the energy scale of the molecular photoelectrons. The photoelectron spectra were also corrected for the non-linear transmission of the analyser by measurement of the known spectra of benzene [12,13] and methyl oxirane [14]. The transmission function of our apparatus was extracted by comparing the intensities of the peaks of the literature spectra with the raw intensities of the equivalent spectra recorded using the electron spectrometer used in this work.…”

Section: Methodsmentioning

confidence: 99%

An experimental and computational study of the valence photoelectron spectra of halogenated pyrimidines

et al. 2009

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“…They embody the basic physics of such systems including the strong correlation effects in aromatic π-systems 84,89,92 and the self-interaction effects introduced by the nitrogen lone pairs. 51,59 Another advantage of these systems is that they are well-characterized experimentally [93][94][95][96][97][98][99][100][101][102][103][104][105][106][107][108] and well-studied theoretically by high-level wavefunction and Green's function methods. 93,104,[109][110][111][112][113][114][115][116][117][118][119][120][121][122] We calculate the electronic structure of benzene, pyridine, and the diazines using: (i) semi-local and hybrid DFT (ii) G 0 W 0 , (iii) ev-scGW, (iv) scGW 0 , (v) scGW, and (vi) G 0 W 0 combined with the second-order exchange self-energy (2OX), as an attempt to go beyond the GW approximation.…”

Section: Introductionmentioning

confidence: 99%

Benchmark ofGWmethods for azabenzenes

et al. 2012

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Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G 0 W 0 , through partial self-consistency in the eigenvalues (evscGW) and in the Green's function (scGW 0 ), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of selfconsistency. In particular, for certain starting points G 0 W 0 and scGW 0 provide spectra in better agreement with the PES than scGW.

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Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives

Cited by 59 publications

References 34 publications

Photoelectron spectra of acenes. Electronic structure and substituent effects

Photoelectron spectra of acenes. Electronic structure and substituent effects

An experimental and computational study of the valence photoelectron spectra of halogenated pyrimidines

Benchmark ofGWmethods for azabenzenes

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