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Cover Image, Volume 36, Issue 22
Author(s) -
Herres-Pawlis, Sonja
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24017
Subject(s) - cover (algebra) , ground state , atomic orbital , singlet state , density functional theory , physics , atomic physics , chemistry , electron , crystallography , quantum mechanics , mechanical engineering , engineering , excited state
The cover shows the singlet excitation energy surfaces along the minimum energy path from oxo to peroxo configuration of a biomimetic dinuclear copper complex on top of a 3D ground‐state potential energy surface. The dot size reflects the oscillator strength from the ground state to the corresponding state. Below, Kohn‐Sham orbitals relevant for the oxo‐peroxo transitions are depicted. Density functional theory calculations of the equilibrium geometry, vibrational modes, ionisation energies, electron affinities and optical response of [Cu 2 (btmgp) 2 (μ‐O 2 ] 2+ (oxo) and [Cu 2 (btmgp) 2 (μ‐η 2 :η 2 ‐O 2 )] 2+ (peroxo) are presented by Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres‐Pawlis, and Wolf Gero Schmidt on page 1672 (DOI: 10.1002/jcc.23983 ).