The enthalpy of formation of 2II CH

The standard enthalpy of formation, δ_fH^o, of² II CH has been determined at converged levels of ab initio electronic structure theory, including high order coupled cluster and full configuration interaction benchmarks. The atomic Gaussian basis sets employed include the (aug)-cc-p(C)VXZ family with X = 3, 4, 5 and 6. Extrapolations to the complete one-particle basis set and the full configuration interaction limits, where appropriate, have been performed to reduce remaining computational errors. Additional improvements in the enthalpy of formation of ²II CH were achieved by appending the valence-only treatment with core-valence correlation, relativistic effects including spin-orbit correlation, and the diagonal Born-Oppenheimer correction. The recommended values for δfH^o ₀ and δA_f H _o ²⁹⁸ of ²II CH are 592.48^+0.47 _?0.56 kJ mol_?1 and 595.93 ^+0.47 _?0.56 kJ mol_?1, respectively.     

Study of theS-matrix near bound states in the continuum

The behaviour ofS-matrix for potentials generating bound states in continuum in the neighbourhood of the positive bound state energies is studied. It is shown that unlike the case of usual negative energy bound states, theS-matrix does not have a pole at the positive bound state energy but becomes unity at the energy corresponding to bound states in continuum. Calculations ofS-waveS-matrix for a local potential constructed by Stillinger and Herrick and a separable nonlocal potential constructed by the present authors verify these results. Our results indicate that the bound states embedded in continuum constructedvia the von Neumann and Wigner procedure cannot be interpreted as resonances with zero width.     

Nanoscale phenomena in synthetic functional oxide heterostructures.

This paper reviews nanoscale phenomena such as polarization relaxation dynamics and piezoelectric characterization in model ferroelectric thin films and nanostructures using voltage-modulated scanning force microscopy. Using this technique we show the three-dimensional reconstruction of the polarization vector in lead zirconate titanate (PZT) thin films. Second, the time-dependent relaxation of remanent polarization in epitaxial PZT ferroelectric thin films, containing a uniform two-dimensional grid of 90 degrees domains (c-axis in the plane of the film), has been investigated extensively. The 90 degrees domain walls preferentially nucleate the 180 degrees reverse domains during relaxation. Relaxation occurs through the nucleation and growth of reverse 180 degrees domains, which subsequently coalesce and consume the entire region as a function of relaxation time. In addition we also present results on investigation of the relaxation phenomenon on a very local scale, where pinning and bowing of domain walls has been observed. We also show how this technique is used for obtaining quantitative information on piezoelectric constants and by engineering special structures, and how we realize ultrahigh values of piezoconstants. Last, we also show direct hysteresis measurements on nanoscale capacitors, where there is no observable loss of polarization in capacitors as small as 0.16 microm2 in area.     

Charmonium decay widths in magnetized matter

The European Physical Journal A - In this paper, we investigated the spectroscopy of heavy tetraquarks through a relativistic diquark-antidiquark model. To this aim, the two-bosonic Klein-Gordon...     

Gene expression changes in the medial prefrontal cortex and nucleus accumbens following abstinence from cocaine self-administration

Background  

Many studies of cocaine-responsive gene expression have focused on changes occurring during cocaine exposure, but few studies have examined the persistence of these changes with cocaine abstinence. Persistent changes in gene expression, as well as alterations induced during abstinence may underlie long-lasting drug craving and relapse liability.     

Evidence for the quantum birth of our universe

We present evidence for a nonsingular origin of the Universe with intial conditions determined by quantum physics and relativistic gravity. In particular, we establish that the present temperature of the microwave background and the present density of the Universe agree well with our predictions from these intial conditions, after evolution to the present age using the Einstein-Friedmann equation. Remarkably, the quantum origin for the Universe naturally allows its evolution at exactly the critical density. We also discuss the consequences of these results to some fundamental aspects of quantum physics in the early Universe.     

Anatomy of relativistic energy corrections in light molecular systems

Relativistic energy corrections which arise from the use of the Dirac-Coulomb Hamiltonian, and the Gaunt and Breit interaction operators, plus Lamb-shift effects have been determined for the global minima of the ground electronic states of C₂H₆, NH₃, H₂O, [H,C,N], HNCO, HCOOH, SiC₂, SiH^? ₃, and H₂S, and for barrier characteristics for these molecular systems (inversion barrier of NH₃ and SiH^? ₃, barrier to linearity of H₂O, H₂S, and HNCO, rotational barrier of C₂H₆, difference between conformations of HCOOH (Z/E) and SiC₂ (linear/T-shaped), and isomerization barrier of HCN/HNC). The relativistic calculations performed at the Hartree-Fock and the highly correlated CCSD(T) levels employed a wide variety of basis sets. Comparison of the perturbational and the four-component fully variational results indicate that the Coulomb-Pauli Hamiltonian and the lowest order Hamiltonian of direct perturbation theory (DPT(2)) are highly successful for treating the relativistic energy effects in light molecular systems both at a single point on the potential energy hypersurface and along the surface. Electron correlation contributions to the relativistic corrections are relatively small for the systems studied, and are comparable with the 2-electron Darwin correction. Corrections beyond the Dirac-Coulomb treatment are usually rather small, but may become important for high accuracy ab initio calculations.