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Cover Image, Volume 35, Issue 11
Publication year - 2014
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.23596
Subject(s) - excited state , ab initio , cover (algebra) , coupled cluster , electron , cluster (spacecraft) , electron affinity (data page) , atomic physics , graphics , chemistry , computer science , physics , quantum mechanics , molecule , computer graphics (images) , mechanical engineering , engineering , programming language
Ab initio computations of high predictive capabilities suggest that sizable hyperpolarizability contrasts between neutral and charged alkali metal doped cluster forms might be simultaneously accomplished. The effect observed by Panaghiotis Karamanis et al. on page 829 (DOI: 10.1002/jcc.23549 ) involves redox polyatomic centers formed by Si atoms functioning as electron acceptors at the ground state and as electron donors at the excited states, facilitating low energy charge‐transfer transitions upon electronic excitation.