Premium
Inside Cover, Volume 112, Issue 22
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24343
Subject(s) - coupled cluster , valence (chemistry) , cover (algebra) , complete active space , cluster (spacecraft) , physics , chemistry , theoretical physics , computer science , molecule , quantum mechanics , basis set , engineering , mechanical engineering , programming language
The stable structure of small neutral and singly charged silver bromide clusters is still a subject of debate. In the case of the AgBr 2 and AgBr + 2molecules several theoretical approaches yield the same results, while there is no consensus over the ground state structure of the neutral AgBr 2 cluster. Using complete active space self‐consistent field (CASSCF) and multireference second order perturbation theory, A. Ramírez‐Solís reports on page 3559 a new, linear centrosymmetric structure AgBr 2 cluster, in disagreement with previous theoretical work. This discrepancy highlights the crucial role played by the quality of the valence atomic basis sets in the calculations of this type of transition metal complex.