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Cover Image, Volume 40, Issue 17
Publication year - 2019
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.25423
Subject(s) - pyrazine , cover (algebra) , valence (chemistry) , atomic orbital , citation , combinatorics , ionization , computer science , information retrieval , chemistry , physics , crystallography , mathematics , world wide web , stereochemistry , quantum mechanics , ion , electron , mechanical engineering , engineering
Singlet valence excited states of an ironporphyrin‐pyrazine‐carbonyl complex up to the Soret band (about 3 eV) are calculated at the Restricted Active Space Second Order Perturbation (RASPT2) level. Marie‐Catherine Heitz and Nadia Ben Amor on page 1614 investigate the effect of extending the active space on the porphyrin ligand beyond the Gouterman's orbitals set, possibly including the Ionization Potential Electronic Affinity (IPEA) shift in the RASPT2 treatment. DOI: 10.1002/jcc.25819