Influence of the reactants rotational excitation on the H + D2(v = 0, j) reactivity

10 págs.; 10 figs.; 1 tab.; Special Issue: Dynamics of Molecular Collisions XXV: Fifty Years of Chemical Reaction DynamicsWe have analyzed the influence of the rotational excitation on the H + D(v = 0, j) reaction through quantum mechanical (QM) and quasiclassical trajectories (QCT) calculations at a wide range of total energies. The agreement between both types of calculations is excellent. We have found that the rotational excitation largely increases the reactivity at large values of the total energy. Such an increase cannot be attributed to a stereodynamical effect but to the existence of recrossing trajectories that become reactive as the target molecule gets rotationally excited. At low total energies, however, recrossing is not significant and the reactivity evolution is dominated by changes in the collision energy; the reactivity decreases with the collision energy as it shrinks the acceptance cone. When state-to-state results are considered, rotational excitation leads to cold products rovibrational distributions, so that most of the energy is released as recoil energy.The authors acknowledge funding by the Spanish Ministry of Science and Innovation (grant Consolider Ingenio 2010 CSD2009-00038). J.A., F.J.A. and P.G.J. acknowledge also funding by the Spanish Ministry of Economy and Competitiveness (grant CTQ2012-37404-C02), and V.J.H. acknowledges additional funding by the Spanish Ministry of Science and Innovation (FIS2013-48087-C2-1P) and by the European Research Council (ERC-2013-Syg-610256).Peer Reviewe

Highly efficient synthesis of the tricyclic core of Taxol by cascade metathesis

An efficient enantioselective synthesis of the ABC tricyclic core of the anticancer drug Taxol is reported. The key step of this synthesis is a cascade metathesis reaction, which leads in one operation to the required tricycle if appropriate fine-tuning of the dienyne precursor is performed

Effect of vibrational excitation on the reactivity of D+MuH(v=1)

ISMB2015, 28 junio al 3 de julio de 2015, Segovia (España); http://www.ucm.es/ismbPeer Reviewe

Comparison of fin-edge roughness and metal grain work function variability in InGaAs and Si FinFETs

The fin-edge roughness (FER) and the TiN metal grain work function (MGW)-induced variability affecting OFF and ON device characteristics are studied and compared between a 10.4 nm gate length In0.53Ga0.47As FinFET and a 10.7 nm gate length Si FinFET. We have analyzed the impact of variability by assessing five figures of merit (threshold voltage, subthreshold slope, OFF-current, drain-induced-barrier-lowering, and ON-current) using the two state-of-the-art in-house-build 3-D simulation tools based on the finite-element method. Quantum-corrected 3-D drift-diffusion simulations are employed for variability studies in the subthreshold region while, in the ON-region, we use quantum-corrected 3-D ensemble Monte Carlo simulations. The In0.53Ga0.47As FinFET is more resilient to the FER and MGW variability in the subthreshold compared with the Si FinFET due to a stronger quantum carrier confinement present in the In0.53Ga0.47As channel. However, the ON-current variability is between 1.1 and 2.2 times larger for the In0.53Ga0.47As FinFET than for the Si counterpart, respectively

Anisotropic Quantum Corrections for 3-D Finite-Element Monte Carlo Simulations of Nanoscale Multigate Transistors

Anisotropic 2-D Schrödinger equation-based quantum corrections dependent on valley orientation are incorporated into a 3-D finite-element Monte Carlo simulation toolbox. The new toolbox is then applied to simulate nanoscale Si Siliconon-Insulator FinFETs with a gate length of 8.1 nm to study the contributions of conduction valleys to the drive current in various FinFET architectures and channel orientations. The 8.1 nm gate length FinFETs are studied for two cross sections: rectangular-like and triangular-like, and for two channel orientations: 〈100〉 and 〈110〉. We have found that quantum anisotropy effects play the strongest role in the triangular-like 〈100〉 channel device increasing the drain current by ~13% and slightly decreasing the current by 2% in the rectangular-like 〈100〉 channel device. The quantum anisotropy has a negligible effect in any device with the 〈110〉 channel orientation

Measurement of the binding energy of ultracold 87Rb133Cs molecules using an offset-free optical frequency comb

We report the binding energy of Rb87Cs133 molecules in their rovibrational ground state measured using an offset-free optical frequency comb based on difference frequency generation technology. We create molecules in the absolute ground state using stimulated Raman adiabatic passage (STIRAP) with a transfer efficiency of 88%. By measuring the absolute frequencies of our STIRAP lasers, we find the energy-level difference from an initial weakly bound Feshbach state to the rovibrational ground state with a resolution of ∼5 kHz over an energy-level difference of more than 114THz; this lets us discern the hyperfine splitting of the ground state. Combined with theoretical models of the Feshbach-state binding energies and ground-state hyperfine structure, we determine a zero-field binding energy of h×114268135.24(4)(3)MHz. To our knowledge, this is the most accurate determination to date of the dissociation energy of a molecule

Ultracold molecules for quantum simulation: rotational coherence in CaF and RbCs

Polar molecules offer a new platform for quantum simulation of systems with long-range interactions, based on the electrostatic interaction between their electric dipole moments. Here, we report the development of coherent quantum state control using microwave fields in $^{40}$Ca$^{19}$F and $^{87}$Rb$^{133}$Cs molecules, a crucial ingredient for many quantum simulation applications. We perform Ramsey interferometry measurements with fringe spacings of $\sim 1~\rm kHz$ and investigate the dephasing time of a superposition of $N=0$ and $N=1$ rotational states when the molecules are confined. For both molecules, we show that a judicious choice of molecular hyperfine states minimises the impact of spatially varying transition-frequency shifts across the trap. For magnetically trapped $^{40}$Ca$^{19}$F we use a magnetically insensitive transition and observe a coherence time of 0.61(3)~ms. For optically trapped $^{87}$Rb$^{133}$Cs we exploit an avoided crossing in the AC Stark shifts and observe a maximum coherence time of 0.75(6)~ms

3-D Finite Element Monte Carlo Simulations of Scaled Si SOI FinFET With Different Cross Sections

Si SOI FinFETs with gate lengths of 12.8 nm and 10.7 nm are modelled using 3D Finite Element Monte Carlo (MC) simulations with 2D Schroedinger equation quantum corrections. These non-planar transistors are studied for two cross-sections: rectangular-like and triangular-like, and for two channel orientations: h100i and h110i. The 10.7 nm gate length rectangular-like FinFET is also simulated using the 3D Non-Equilibrium Green’s Functions (NEGF) technique and the results are compared with MC simulations. The 12.8 nm and 10.7 nm gate length rectangular-like FinFETs give larger drive currents per perimeter by about 25−27% than the triangular-like shaped but are outperformed by the triangular-like ones when normalised by channel area. The devices with a <100> channel orientation deliver a larger drive current by about 11% than their counterparts with a h110i channel when scaled to 12.8 nm and to 10.7 nm gate lengths. ID–VG characteristics at low and high drain biases obtained from the 3D NEGF simulations show a remarkable agreement with the MC results and overestimate the drain current from a gate bias of 0.5 V only due to exclusion of the interface roughness and ionized impurity scatterings