ausblenden:
Schlagwörter:
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Zusammenfassung:
Local energy decomposition (LED) analysis
decomposes the interaction energy between two fragments
calculated at the domain-based local pair natural orbital
CCSD(T) (DLPNO-CCSD(T)) level of theory into a series
of chemically meaningful contributions and has found
widespread applications in the study of noncovalent
interactions. Herein, an extension of this scheme that allows
for the analysis of interaction energies of open-shell molecular
systems calculated at the UHF-DLPNO-CCSD(T) level is
presented. The new scheme is illustrated through applications to the CH2···X (X = He, Ne, Ar, Kr, and water) and heme···CO
interactions in the low-lying singlet and triplet spin states. The results are used to discuss the mechanism that governs the
change in the singlet−triplet energy gap of methylene and heme upon adduct formation.
