A satisfactory account of the van der Waals (London dispersion) forces is, in general, not possible by the Kohn-Sham method using standard local, semi-local GGA or meta-GGA density functionals. The recently proposed range-separated hybrid (RSH) approach, supplemented by second order perturbational corrections (MP2) to include long range dynamic correlation effects offers a physically consistent...

Quartic force fields for the ground electronic states of the most stable C4 radical isomers [l-C4(X 3 g ) and r-C4(X Ag)] are computed at the same level of theory. These computations are performed using interaction configuration ab initiomethods and the cc-pVTZ basis set. These force fields on symmetry-adapted coordinates are derived from full six-dimensional potential energy surfaces generated...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

The statistical dynamics of midocean eddies, generated by baroclinic instability of a zonal mean flow, are studied in the context of homogeneous stratified quasigeostrophic turbulence. Existing theory for eddy scales and energies in fully developed turbulence is generalized and applied to a system with surface-intensified stratification and arbitrary zonal shear. The theory gives a scaling for ...

Extensive experimental and theoretical results are presented for the scattering of a beam of K+ ions incident on a Cu(001) surface along the k100l azimuth with incident energies of 50 to 154 eV. Energy-resolved scattered intensity spectra reveal three distinct peaks whose widths and intensities vary with surface temperature. Using the results of a classical trajectory simulation, four distinct ...

The potential energy surface for the decomposition of CH3SiH2+ was studied by ub initio electronic structure theory. At the MP2/6-31G(d,p) level of theory, CH3SiH2+ is the only minimum energy structure on the SiCH5+ potential energy surface. Lower levels of theory reported that +CH2SiH3 was also a local minimum, about 40 kcal/mol higher in energy with only a small (ca. 1-2 kcdmol) banier for co...

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...