dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

We have carried out systematic calculations for hydrogen-adsorption and -storage mechanism in carbon nanotubes at zero temperature. Hydrogen atoms first adsorb on the tube wall in an arch-type and zigzag-type up to a coverage of theta = 1.0 and are stored in the capillary as a form of H(2) molecule at higher coverages. Hydrogen atoms can be stored dominantly through the tube wall by breaking th...

a new metal-organic compound, [fe(pydc)(dmso)(h2o)cl], (where pydc is pyridine-2, 6-dicarboxylate and dmso is dimethyl sulfoxide), has been synthesized and characterized by singlecrystal x-ray diffraction, tga/dta, ir and raman spectroscopy. green-yellow crystals,crystallized in the monoclinic system, space group p21/n, a = 7.2461(4) å, b = 10.3018(4) å, c =17.7667(10) å, α = 90°, β = 90.014°(5...

The nonrelativistic energy of low lying rovibrational levels HT, DT, and \T\ is determined to an absolute accuracy $10^{-7}-10^{-8}$ cm$^{-1}$ using the variational method with four-body nonadiabatic James-Coolidge functions. new results increase component by several orders magnitude. As a consequence, total transition energies are improved at least order