Helium(I) photoelectron spectrum of p-quinodimethane

Koenig, Thomas; Wielesek, R.A.; Snell, W.; Balle, T. J.

doi:10.1021/ja00844a055

Cited by 74 publications

(29 citation statements)

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“…Recently, new experimental data have been reported for N2 obtained by synchrotron radiation (Krummacher et al 1980). This has corroborated previous experimental work (for references to these see Krummacher et af.).…”

Section: Application Of the Adc(3) Methods To N2supporting

confidence: 86%

“…This may in part explain the good agreement found for this satellite line in the ADC(3) calculation. A comparison of our results with the experimental data of Krummacher et al (1980) is by no means easy. It is quite problematic to identify experimentally all lines in the spectrum of N2 above 25 eV.…”

Section: Proposed Simplification Of the Adc(4) Schemementioning

confidence: 86%

“…In 1975 Koenig and coworkers assigned a weak feature in the PES of PQDM to a satellite line. Their interpretation was not universally accepted (Dewar 1982), but a considerable amount of research both by spectroscopy and by theoretical calculations established that their original interpretation is most likely the correct one (Koenig et al 1975(Koenig et al , 1983Koenig and Southworth 1977;Schulz et al 1983;Bigelow 1983;Ha 1984). Since this time, the search for low energy satellite lines is a very active field of research.…”

Section: Application Of the Adc(3) Methods To N2mentioning

confidence: 99%

“…The ionisation spectrum calculated with this method in the entire valence region is shown in Fig. 2 which also contains the PES from Koenig et al (1975). From the spectrum we conclude that the one-particle model of ionisation applies only to ionisation from the orbitals 2b 3u (1T), Ib lg(1T), 3b3g, Sag, 4b 2u ' 4b lu , 2b 3g , 3b 2u and 2b 2u but not to ionisation from some of the lowest binding energy orbitals 18 = Ib 2 g(1T) and 16 = lb 3u (1T), although appreciable satellite line structure is also found for the other cases.…”

Section: Application Of the Adc(3) Methods To N2mentioning

confidence: 99%

“…A Note that a different number of orbitals and configurations are included in each of these columns. B From Koenig et al (1975).…”

Section: Application Of the Adc(3) Methods To N2mentioning

confidence: 99%

See 4 more Smart Citations

Recent Progress in a Green's Function Method for the Calculation of Ionisation Spectra

Niessen¹,

Tomasello²,

Schirmer³

et al. 1986

Aust. J. Phys.

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The ADC( n) approximation scheme to the one-particle Green function is briefly outlined [ADC( n) stands for algebraic diagrammatic construction accurate to nth order of perturbation theory]. The solution of the equations can be done either by a pole search algorithm (PSA) or by the Davidson diagonalisation approach CDDA) whose problems and advantages are discussed. The results obtained for N 2 are compared. The methods are applied to interpret the ionisation spectra of p-quinodimethane, p-benzoquinone and to calculate the lowest ionisation energies of the transition metal diatomics CU2, Ag 2 , Cr2 and M0 2 . The ADC(4) equations are computationally very demanding and additional approximations need to be introduced in order to apply this method to any but the smallest systems. Such a simplified model is presented and applied to N2 and CS 2 .

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Section: Application Of the Adc(3) Methods To N2supporting

confidence: 86%

Section: Proposed Simplification Of the Adc(4) Schemementioning

confidence: 86%