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Cover Image, Volume 37, Issue 9
Publication year - 2016
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.24340
Subject(s) - cover (algebra) , embedding , protocol (science) , aniline , computer science , citation , volume (thermodynamics) , image (mathematics) , chemistry , physics , library science , artificial intelligence , engineering , quantum mechanics , mechanical engineering , medicine , alternative medicine , organic chemistry , pathology
One page 861 (DOI: 10.1002/jcc.24282 ), Alfonso Pedone, Carlo Adamo, and co‐workers present a QM/QM' ONIOM protocol that includes electrostatic embedding (EE) to simulate crystalline environments. The protocol is applied to the emission spectra of the β‐form of a salicylidene aniline molecular crystal. The model system is treated at the DFT level, whereas the real system is treated at the HF level. The CAM‐B3LYP:HF+EE combination provides emission energies in very good agreement with experiment. The contribution of the electronic embedding is functional independent, indicating that the present protocol can be applied to other molecular crystals.