This scientific data article is related to the research work entitled "Non-Covalent functionalization of Single Walled Carbon Nanotubes with Fe-/Co-porphyrin and Co-phthalocyanine for Field-Effect Transistor Applications" published in "Organic electronics" (10.1016/j.orgel.
View Article and Find Full Text PDFWe investigate the oxidation of silver cyanide in water by the OH radical in order to compare this complex with the free cation Ag and to measure the influence of the ligands. High-level calculations of the model species enable the calibration of molecular simulations and the prediction of the oxidized species: and its absorption spectrum, with an intense band at 292 nm and a weaker one at 390 nm. Pulse radiolysis measurements of the oxidation of by the OH radical in water yields a transient species with a broad, intense band at 290 nm and a weaker band at 410 nm at short times after the pulse and a blue shift of the spectrum at longer times.
View Article and Find Full Text PDFIn this paper, we study the friction behavior of molecular liquids with anisotropically strained graphene. Due to the changes of lattice and the potential energy surface, the friction is orientation dependent and can be computed by tensorial Green-Kubo formula. Simple quantitative estimations are also proposed for the zero-time response and agree reasonably well with the molecular dynamics results.
View Article and Find Full Text PDFThe variational nuclear-motion codes ElVibRot and GENIUSH have been used to compute rotational-vibrational states of the F(-)(H2O) anion and its deuterated isotopologue, F(-)(D2O), employing a full-dimensional, semiglobal potential energy surface (PES) called SLBCL, developed as part of this study for the ground electronic state of the complex. The PES is determined from all-electron, explicitly correlated coupled-cluster singles, doubles, and connected triples [CCSD(T)-F12a] computations with an atom-centered, fixed-exponent Gaussian basis set of cc-pCVTZ-F12 quality. The SLBCL PES accurately reproduces the two equivalent minima of the complex, the corresponding transition barrier of C2v point-group symmetry, as well as the proton transfer and the dissociation asymptotes towards the products HF + OH(-) and F(-) + H2O, respectively.
View Article and Find Full Text PDFGlobal potentials for the interaction between the Ar atom and gold surfaces are investigated and Ar-Au pair potentials suitable for molecular dynamics simulations are derived. Using a periodic plane-wave representation of the electronic wave function, the nonlocal van-der-Waals vdW-DF2 and vdW-OptB86 approaches have been proved to describe better the interaction. These global interaction potentials have been decomposed to produce pair potentials.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
February 2015
In this paper, we use molecular dynamics (MD) simulations to study the mean free path distribution of nonequilibrium gases in micronanochannel and to model the Knudsen (Kn) layer effect. It is found that the mean free path is significantly reduced near the wall and rather insensitive to flow types (Poiseuille or Couette). The Cercignani relation between the mean free path and the viscosity is adopted to capture the velocity behavior of the special zone in the framework of the extended Navier-Stokes (NS) equations.
View Article and Find Full Text PDFThe full dimensional potential energy surfaces of the (2)A' and (2)A'' electronic components of X̃(2)Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
May 2013
In this paper we examine the anisotropic slip theory for gas flows based on tangential accommodation coefficients and compare it with molecular dynamics (MD) results. A special gas-wall boundary condition is employed within MD simulations to mimic the anisotropic gas-wall collision mechanism. Results from MD simulations with different surface orientations show good agreement with the slip quantification proposed in this work.
View Article and Find Full Text PDFThe potential energy surfaces of both components of the X̃(2)Π electronic ground state of the double Renner-Teller SiCN/SiNC system are calculated using explicitly correlated coupled cluster approach. The SiNC minimum is found to lie at 628 cm(-1) above the SiCN one. The isomerization transition state is found at 7583 cm(-1) on the (2)A' surface and at 7936 cm(-1) on the (2)A(") surface.
View Article and Find Full Text PDFPhys Rev E Stat Nonlin Soft Matter Phys
November 2012
In this paper, we study the influence of platinum (100) surface morphology on the tangential-momentum accommodation coefficient with argon using a molecular dynamics method. The coefficient is computed directly by beaming Ar atoms onto the surfaces and measuring the relative momentum changes. The wall is maintained at a constant temperature and its interaction with the gas atoms is governed by the Kulginov potential.
View Article and Find Full Text PDFJ Phys Chem A
September 2012
The low-lying electronic states of Be(2)H(2) have been investigated using an ab initio methodology in order to explore the nature of the Be-Be bonding in this tetra-atomic molecule. The donation of two electrons from the antibonding molecular orbital mainly associated with Be(2) to orbitals mainly associated with the 1s of the H atoms is found to be responsible for the strong Be-Be bond in this tetra-atomic molecule compared with the Be(2) diatomic. In addition to the linear form, a cyclic isomer of Be(2)H(2) has been identified at about 1.
View Article and Find Full Text PDFA new variational methodology for the treatment of the Renner-Teller effect in tetra-atomic molecules has been developed in valence coordinates. The kinetic-energy operator of Bramley et al. [Mol.
View Article and Find Full Text PDFThe present paper is devoted to a full quantum mechanical study of the intramolecular vibrational energy redistribution in HFCO and DFCO. In contrast to our previous studies [Pasin et al., J.
View Article and Find Full Text PDFHighly correlated ab initio calculations have been performed for an accurate determination of the electronic structure and of the spectroscopy of the low lying electronic states of the ZnF system. Using effective core pseudopotentials and aug-cc-pVQZ basis sets for both atoms, the potential curves, the dipole moment functions, and the transition dipole moments between relevant electronic states have been calculated at the multireference-configuration-interaction level. The spectroscopic constants calculated for the X(2)Sigma(+) ground state are in good agreement with the most recent theoretical and experimental values.
View Article and Find Full Text PDFThe present paper is devoted to a full quantum mechanical study of the cis-->trans isomerization of HONO. In contrast to our previous study [Richter et al., J.
View Article and Find Full Text PDFDensity functional theory is used to generate local potential energy surfaces in normal coordinates for several chlorine isotopomers of trichlorofluoromethane (CCl(3)F, CFC11). An examination of predicted structures suggested that the PBE0 functional would be suitable. Anharmonic surfaces around the equilibrium geometries are reported, as determined by energies, gradients, and second derivatives.
View Article and Find Full Text PDFA new six-dimensional potential energy function (PEF) of ammonia expressed in internal coordinates is determined by fitting to points evaluated by Density Functional Theory with the B97-1 functional. The C3v and D3h structures are treated on an equal footing. The inversion barrier is 1820 cm(-1), which is in very good agreement with the experimental value of 1834 cm(-1).
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