The high-resolution infrared emission spectrum of BeF2 vapor at 1000 degrees C was rotationally analyzed with the assistance of large-scale ab initio calculations using the coupled-cluster method including single and double excitations and perturbative inclusion of triple excitations, in conjunction with correlation-consistent basis sets up to quintuple-zeta quality. The nu3 fundamental band, t...

self-association of alcohols; including ethanol, methanol, cyclopentanol and octanol in separate mixtures with inert solvents have been studied using ft-ir spectroscopy. except for the band at 3640 cm–1 in the ir spectrum of the alcohols which is due to the monomer species, the presence of other bands in the region of stretching vibrational frequencies of oh (3100-3700 cm–1) are attributed to t...

the solubility of kno3 in the mixed solvent (water 85%+methanol 15%) were determined by using solvent evaporating method at different temperatures (25, 30, 40, 50, 60 ;c). in addition the equilibrium constant of ion pair formation, kip, for k+no3 – ion-pair on the basis of fuoss contact ion pair model was calculated. upon choosing the extended debye-hückel model for estimating the mean activity...

the potential energy surface pes of (h2)2 dimer has been investigated, using five simple rigid rotor models. these models are called: head to head, symmetric side to side, l , steplike and t model. all calculations were done at two levels of ab initio  methods: mp2(full) and qcisd (t,full) using cc-pvtz basis set at singlet state of spin multiplicity. the results of scanning pes were then fitte...

a numerical framework has been proposed to model the interacting effects of mixture non-ideality and mass transfer on hydrodynamics of a multiphase system using cfd methods.mass transfer during condensation and vaporization is modeled by chemical potential at the liquid-vapor interface. species mass transfers are related to the diffusion at the interface which in turn is related to the concentr...

Quantum-mechanical calculations are reported for hydrogen recombination in the presence of a chemically inert spectator. The calculations employ a square integrable Sturmian basis set to provide a discrete representation of the H2 continuum. Direct three-body recombination is approximated by computing transitions from the nonresonant continuum. Resonant and nonresonant states are handled on equ...

Abstract The article presents the results of calculating saw gasket vibrations in steady state operation linter machine. It was established that stable position equilibrium is achieved machines. To determine machine, calculations were conducted with expansion into a series kinetic and potential energies. As result calculations, frequency period oscillations determined under steady-state machine...

This short commentary presents the result of long molecular dynamics simulation calculations of the shear viscosity of liquid n-decane and n-hexadecane using the Green± Kubo integration method. The relaxation time of the stress± stress correlation function is compared with those of rotation and di€ usion. The rotational and di€ usional relaxation times, which are easy to calculate, provide usef...

We report on an experiment and calculations that determine the thermal motion of a voltage-clamped single-stranded DNA-NeutrAvidin complex in a Mycobacterium smegmatis porin A nanopore. The electric force and diffusion constant of DNA inside a Mycobacterium smegmatis porin A pore were determined to evaluate the thermal position fluctuations of DNA. We show that an out-of-equilibrium state retur...

N-Methylpiperidone (MPIP) and tropinone, which contain a structural motif found in numerous alkaloids, are too large to determine an accurate equilibrium structure either by ab initio methods or by experiment. However, the ground state rotational constants of the parent species and of all isotopologues with a substituted heavy atom ((13)C, (15)N, (18)O) are known from microwave spectroscopy. Th...