Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes.

We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave function correlated and density functional theory methods. We found that second-order correlation methods describe relatively well the dihydrogen complexes. However, for high accura...

Density Functional Theory and Time-Dependent Density Functional Theory Studies of Copper and Silver Cation Complexes

Embedding wave function theory in density functional theory.

We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial localization of single-particle orbitals. Rel...

Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...

Density functional studies of cation-water complexes

By using density functional ab initio techniques the equilibrium structure, binding energy, and electronic distribution were determined for [X(H2O)n]+k. Specifically, when X =H, Li, and Na, k = +1 and when k = +2, X = Be and Mg. In all cases the number of water molecules varies from one through four. A correlation between the distribution of the positive charge and the binding energy of the com...