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Structure and bonding in WCn (n = 2–5) clusters
Stochastic explorations of the configurational spaces for WC n (n = 2–5) clusters lead to densely populated spin states at each molecularity. We found 8, 16, 42, and 68 well-defined minima for n = 2, 3, 4, 5, respectively, ...
Spin-Orbit Coupling Effects in AumPtn Clusters (m + n = 4)
A study of AumPtn(m + n = 4) clusters with and without spin–orbit (SO) coupling using scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried out. We employed the PW91 functional in conjunction ...
Microsolvation of NO3 -: Structural exploration and bonding analysis
Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural ...