Hai-Shun Wu

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Using the completed active space second-order perturbation (CASPT2) method, valence and Rydberg excited states of CH(2) molecule are probed with the large atomic natural orbital (ANO-L) basis set. Five states are optimized and the geometric parameters are in good agreement with the available data in literatures, furthermore, the state of 2(1)B(1) is(More)
The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self-consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO-L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to(More)
Structures and stabilities of tricarbonyl closo-boranes cation, BnHn-3(CO)3+ (n = 5-12), isolobal with cationic closo-carboranes C3Bn-3Hn+, have been investigated at the B3LYP/6-311+G** level of theory. The most stable positional isomers of individual cluster are in agreement with those of closo-C3Bn-3Hn+ clusters except for n = 8 and 10. Energetic analysis(More)
The structure and stability of neutral polyoxometalate cages (Mo2O6)m (m=1-13) have been computed systematically. These neutral cages can be viewed topologically as polyhedra containing triangles (f3) and squares (f4). The relative stability of these polyhedra is associated with the location and separation of the f3. The initial stable isomers were(More)
The structures and energies of isolobal (CH)n and (BCO)n polyhedral species, computed at the B3LYP density functional theory level, reveal contrasts in behavior. The strain energies of the (BCO)n cages are much smaller. Also unlike the (CH)n cages, the most stable (BCO)n polyhedra (n > or = 10) prefer structures with the largest number of three-membered(More)
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