The parametrized second-order Green function times screened interaction (pGW2) approximation for calculation of outer valence ionization potentials

Ching Han Hu, Delano P. Chong, Mark E. Casida

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Abstract

In this paper we introduce a parameter to the second-order Green function times screened-interaction of Hedin's (GW2). The valence ionization potentials (IPs) predicted by the parametrized GW2 (pGW2) scheme compare well with experiment for a collection of 45 valence IPs for 13 small molecules. With the cc-pVTZ basis set the average absolute deviation between theoretical prediction and experiment is 0.25 eV. With the smaller cc-pVDZ basis set using the option scaling parameter (0.48) obtained from the cc-pVTZ basis set, the average absolute deviation is 0.32 eV. We have also calculated the 10 valence IPs of glycine at the geometries of its two lowest energy conformers. Our results confirm that comformer I is the global minimum. The predicted valence IPs of glycine I agree excellently with experiment (average absolute deviation 0.20 eV), and lead to a reassignment of the photoelectron spectrum.

Original languageEnglish
Pages (from-to)39-46
Number of pages8
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume85
Issue number1-2
Publication statusPublished - 1997 Jul 1

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Ionization potential
Green's function
ionization potentials
Green's functions
valence
glycine
deviation
approximation
Glycine
Amino acids
interactions
Experiments
Photoelectrons
photoelectrons
scaling
Molecules
Geometry
geometry
predictions
molecules

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

Cite this

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AU - Hu, Ching Han

AU - Chong, Delano P.

AU - Casida, Mark E.

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N2 - In this paper we introduce a parameter to the second-order Green function times screened-interaction of Hedin's (GW2). The valence ionization potentials (IPs) predicted by the parametrized GW2 (pGW2) scheme compare well with experiment for a collection of 45 valence IPs for 13 small molecules. With the cc-pVTZ basis set the average absolute deviation between theoretical prediction and experiment is 0.25 eV. With the smaller cc-pVDZ basis set using the option scaling parameter (0.48) obtained from the cc-pVTZ basis set, the average absolute deviation is 0.32 eV. We have also calculated the 10 valence IPs of glycine at the geometries of its two lowest energy conformers. Our results confirm that comformer I is the global minimum. The predicted valence IPs of glycine I agree excellently with experiment (average absolute deviation 0.20 eV), and lead to a reassignment of the photoelectron spectrum.

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