Structure and photochemistry of a bio-inspired model for photocatalytic H2O splitting: Improved calculations of the Sobolewski and Domcke's Chlorophyll-Imidazole-Benzoquinone model complex

Ajith Perera, Jorge A. Morales

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The photoelectron spectrum of a bio-inspired model supramolecule that consists of a truncated chlorophyll, imidazole, and benzoquninone is explored with the equation of motion coupled cluster method (EOM-CCSD). The motivation for this study is to highlight the capabilities of the massively parallel implementations of closed-and open-shell CC methods in ACES III and to augment recently published results with the approximate resolution of identity CC singles and doubles (RI-CC2) method. Furthermore, we have also obtained the structure of the supramolecule at the second-order many body perturbation theory (MBPT(2)) level with two different basis sets and compared our structure with previous density functional theory (DFT) results.

Original languageEnglish
Pages (from-to)863-867
Number of pages5
JournalMolecular Physics
Volume112
Issue number5-6
DOIs
StatePublished - Mar 19 2014

Keywords

  • Artificial photosynthesis
  • Bio-inspired models
  • Equation of motion coupled cluster method
  • Hydrogen fuel

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