ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCrystallization of poly(vinylidene fluoride)-poly(methyl methacrylate) blends: analysis the molecular parameters controlling nature fluoride) crystalline phaseC. Leonard, J. L. Halary, and MonnerieCite this: Macromolecules 1988, 21, 10, 2988–2994Publication Date (Print):October 1, 1988Publication History Published online1 May 2002Published inissue 1 October...

The present paper is devoted to a full quantum mechanical study of the cis→trans isomerization HONO. In contrast our previous [Richter et al., J. Chem. Phys. 120, 6072 (2004)], dynamics now performed in presence an external time-dependent field order be closer experimental conditions. A six-dimensional dipole surface computed. Using previously developed potential energy 1306 all eigenstates up 4000cm−1 are calculated. We simulate during and after excitation by electromagnetic pulse whose...

Graphene sheets (mono- and multilayers) were synthesized by chemical vapor deposition functionalized with various aromatic molecules such as Fe-/Co-porphyrin Fe-phthalocyanine through π–π interactions. The resulting nanohybrid materials characterized Raman spectroscopy (RS), X-ray photoelectron (XPS), atomic force microscopy (AFM), scanning electron (SEM), transmission (STEM) techniques. presence of physi-adsorbed (Fe-/Co-porphyrin Fe-phthalocyanine) on the graphene sheet surface is...

The variational nuclear-motion codes ElVibRot and GENIUSH have been used to compute rotational-vibrational states of the F(-)(H2O) anion its deuterated isotopologue, F(-)(D2O), employing a full-dimensional, semiglobal potential energy surface (PES) called SLBCL, developed as part this study for ground electronic state complex. PES is determined from all-electron, explicitly correlated coupled-cluster singles, doubles, connected triples [CCSD(T)-F12a] computations with an atom-centered,...

Using highly correlated wave functions, the ground and low lying excited states of molecular NCO− CNO− anions have been reinvestigated. The stability electronic state two isomers with respect to dissociation electron detachment has checked along isomerization pathway. regions analyzed identified it is shown that only stable corresponding potential energy surface presents three equilibrium positions. rovibronic spectroscopy X Σ1+ both determined by a variational approach leading remarkable...

Global potentials for the interaction between Ar atom and gold surfaces are investigated Ar-Au pair suitable molecular dynamics simulations derived. Using a periodic plane-wave representation of electronic wave function, nonlocal van-der-Waals vdW-DF2 vdW-OptB86 approaches have been proved to describe better interaction. These global decomposed produce potentials. Then, compared with those derived by combining dispersionless density functional dlDF repulsive part an effective pairwise...

In this paper, we use molecular dynamics (MD) simulations to study the mean free path distribution of nonequilibrium gases in micronanochannel and model Knudsen (Kn) layer effect. It is found that significantly reduced near wall rather insensitive flow types (Poiseuille or Couette). The Cercignani relation between viscosity adopted capture velocity behavior special zone framework extended Navier-Stokes (NS) equations. MD flows are carried out at different Kn numbers. Results then compared...

LiMn2–xNixO4 spinel phases, with their almost flat electrochemical curves composed of two plateaus around 4.7 V vs Li+/Li separated by a voltage difference ΔV 20–60 mV, are good candidates for high power applications. The Ni/Mn order is one the key parameters in understanding curve shape. In this work, nickel-rich region solid solution (0.38 ≤ x 0.50) has been investigated using time-of-flight powder neutron diffraction (TOF-PND) and density functional theory (DFT) calculations. For...

Three different six-dimensional potential energy functions for the electronic ground state X2 of N4+ have been generated by RCCSD-T method and B3LYP B97-1 density functional approaches. The potentials in their analytic forms used variational calculations vibrational states (J = 0 1). rotational B0 constant 0.1117 cm-1 is excellent agreement with experimental value 0.11205 cm-1. anharmonic wavenumbers fundamentals calculated to be ν1 2275.6, ν2 390.3, ν3 2239.3 (expt: 2234.5084), ν4 90.7, ν5...

In this paper, we study the influence of platinum (100) surface morphology on tangential-momentum accommodation coefficient with argon using a molecular dynamics method. The is computed directly by beaming Ar atoms onto surfaces and measuring relative momentum changes. wall maintained at constant temperature its interaction gas governed Kulginov potential. To capture correctly effect walls atoms' trajectories, quantum Sutton-Chen multibody potential employed between Pt atoms. effects...

We use molecular dynamics to simulate fluid flows between two parallel plates with constant wall temperature. Unlike the usual approach in dynamics, instead of applying an external force on molecules, periodic boundary conditions are modified create a pressure difference inlet and outlet sections computational domain. The simulation results include velocity, pressure, density, temperature profiles obtained by new method. These compared approximate solutions for nonisothermal Poiseuille...

A six-dimensional potential energy function (PEF) for the electronic ground state of N2CO+ (X 2A′) has been generated by structure calculations using restricted open shell coupled cluster RCCSD(T) approach. The ion a planar trans equilibrium with: RNN=1.106 Å, RNC=1.905 RCO=1.127Å, θNNC=175.3°, and θNCO=129.1°. Variational vibrational states (J=0) have yielded following anharmonic wavenumbers fundamentals: ν1 (NN stretch) 2287.2, ν2 (CO 2071.0, ν3 (CN stretch+NCO bend) 546.9, ν4 215.2, ν5...

The present paper is devoted to a full quantum mechanical study of the intramolecular vibrational energy redistribution in HFCO and DFCO. In contrast our previous studies [Pasin et al., J. Chem. Phys. 124, 194304 (2006) 126, 024302 (2007)], dynamics now performed presence an external time-dependent field. This more closely reflects experimental conditions. A six-dimensional dipole surface computed. multiconfiguration Hartree method exploited propagate corresponding wave packets. Special...

For electronically degenerate states of linear tetra-atomic molecules, a new method is developed for the variational treatment Renner–Teller and spin-orbit couplings. The approach takes into account all rotational vibrational degrees freedom, dominant couplings between corresponding angular momenta as well with electronic electron spin momenta. complete rovibrational kinetic energy operator expressed in Jacobi coordinates, where ĴN have been replaced by Ĵ−L̂ez−Ŝ coupling has described...

The variational approach detailed in the previous paper (Paper I) for treatment of Renner-Teller effect linear tetra-atomic molecules including all degrees freedom and couplings between angular momenta is applied HCCH(+). accurate six-dimensional potential energy surfaces X (2)Pi(u) electronic state, presented Paper I incorporated order to obtain rovibronic levels spin-orbit coupling 1/2 < or = J 7/2 up 2600 cm(-1) above global zero point energy. "pure" stretching are calculated 11,000 from...