Propagating fronts in chemical systems with coexisting multiple stationary states
Propagating reaction-diffusion fronts in a two-variable chemical system, the so-called open unstirred cubic autocatalator, are analyzed. Both situations of stable/metastable and stable/unstable connec...
Propagating reaction-diffusion fronts in a two-variable chemical system, the so-called open unstirred cubic autocatalator, are analyzed. Both situations of stable/metastable and stable/unstable connec...
Methanol–sulfur dioxide van der Waals complexes: A theoretical study
The potential energy surface for the interaction between methanol and sulfur dioxide has been extensively explored by using ab initio methodology at the correlated level [MP2, MP4, QCISD(T)] with Popl...
The potential energy surface for the interaction between methanol and sulfur dioxide has been extensively explored by using ab initio methodology at the correlated level [MP2, MP4, QCISD(T)] with Popl...
Ionization energies of benzo[a]pyrene and benzo[e]pyrene
J. Chem. Phys. 107, 7906 (1997); doi:10.1063/1.475103
Issue Date: 15 November 1997
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Photoelectron spectra of benzo[a]pyrene and benzo[e]pyrene have been assigned on the basis of ab initio electron propagator theory. Electron correlation effects are included in the partial third order approximation and agreement with experimental peaks is very close. To each ionization energy, there corresponds a Feynman–Dyson amplitude that exhibits the change in electronic structure associated with the removal of an electron. Correlation corrections to the Koopmans description of the cationic states are large for many states, but the qualitative validity of this model remains valid. The lowest final states with 
holes occur around 11.0 eV. ©1997 American Institute of Physics.
holes occur around 11.0 eV. ©1997 American Institute of Physics.
| History: | Received 10 June 1997; accepted 14 August 1997 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/107/7906/1 |
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BibSonomy
KEYWORDS and PACS
organic compounds,
ionisation potential,
photoelectron spectra,
ab initio calculations,
electron correlations
- 33.15.Ry
Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy - 33.60.-q
Molecular properties and interactions with photons Photoelectron spectra - 31.15.Ar
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations - 31.25.Qm
Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for polyatomic molecules - YEAR: 1996-97
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0021-9606 (print)
1089-7690 (online)
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