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Geometries and electronic structures of W 4 and W − 4 clusters
Author(s) -
Wang J. P.,
Niu C. J.,
Wu Z. J.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20277
Subject(s) - dissociation (chemistry) , singlet state , cluster (spacecraft) , ground state , physics , symmetry (geometry) , electronic structure , atomic physics , chemistry , condensed matter physics , excited state , geometry , computer science , programming language , mathematics
Geometries and electronic structures of W 4 and W − 4clusters were studied by use of density functional methods B3LYP, B3P86, B3PW91, BHLYP, BLYP, and MPW1PW91. The calculated results indicate that the three‐dimensional structure of singlet state with either D 2d symmetry (B3LYP, B3P86, B3PW91, BLYP, and MPW1PW91) or C 2v symmetry (BHLYP) is the ground state for the W 4 cluster. For the W − 4cluster, the doublet state is preferred, and the most stable structure is also 3D with either D 2d symmetry (B3LYP, B3PW91, BHLYP, BLYP) or C 2v symmetry (B3P86 and MPW1PW91). The calculated electron affinity at B3P86 gives the best performance compared with experiment. For the dissociation channel, W + W 3 is suggested to be the possible route for the W 4 cluster. For the W − 4cluster, W + W − 3is the most likely route for dissociation, in agreement with experiment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005