Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?

We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to rigorous Quantum Transition-State Theory, and we find that its long-time limit is independent of the location of the dividing surface. TRPMD rate theory is then applied to one-dimensional model systems, the atom-diatom bimolecular reactions H+H$_2$, D+MuH and F+H$_2$, and the prototypical polyatomic reaction H+CH$_4$. Above the crossover temperature, the TRPMD rate is virtually invariant to the strength of the friction applied to the internal ring-polymer normal modes, and beneath the crossover temperature the TRPMD rate generally decreases with increasing friction, in agreement with the predictions of Kramers theory. We therefore find that TRPMD is approximately equal to, or less accurate than, Ring Polymer Molecular Dynamics (RPMD) for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.

Modeling the EUV spectra of optically thick boundary layers of dwarf novae in outburst

Here we compute detailed model spectra of recently published optically thick one-dimensional radial baundary layer (BL) models in cataclysmic variables and compare them with observed soft X-ray/extreme ultraviolet (EUV) spectra of dwarf novae in outburst. Every considered BL model is divided into a number of rings, and for each ring, a structure model along the vertical direction is computed using the stellar-atmosphere method. The ring spectra are then combined into a BL spectrum taking Doppler broadening and limb darkening into account. Two sets of model BL spectra are computed, the first of them consists of BL models with fixed white dwarf (WD) mass (1 M_sun) and various relative WD angular velocities (0.2, 0.4, 0.6 and 0.8 break-up velocities), while the other deals with a fixed relative angular velocity (0.8 break-up velocity) and various WD masses (0.8, 1, and 1.2 M_sun). The model spectra show broad absorption features because of blending of numerous absorption lines, and emission-like features at spectral regions with only a few strong absorption lines. The model spectra are very similar to observed soft X-ray/EUV spectra of SS Cyg and U Gem in outburst. The observed SS Cyg spectrum could be fitted by BL model spectra with WD masses 0.8 - 1 M_sun and relative angular velocities 0.6 - 0.8 break up velocities. These BL models also reproduce the observed ratio of BL luminosity and disk luminosity. The difference between the observed and the BL model spectra is similar to a hot optically thin plasma spectrum and could be associated with the spectrum of outflowing plasma with a mass loss rate compatible with the BL mass accretion rate. The suggested method of computing BL spectra seems very promising and can be applied to other BL models for comparison with EUV spectra of dwarf novae in outburst.

New constraints on the cooling of the Central Compact Object in Cas A

To examine the previously claimed fast cooling of the Central Compact Object (CCO) in the Cas A supernova remnant (SNR), we analyzed two Chandra observations of this CCO, taken in a setup minimizing instrumental spectral distortions. We fit the two CCO X-ray spectra from 2006 and 2012 with hydrogen and carbon neutron star atmosphere models. The temperature and flux changes in the 5.5 years between the two epochs depend on the adopted constraints on the fitting parameters and the uncertainties of the effective area calibrations. If we allow a change of the equivalent emitting region size, R_Em, the effective temperature remains essentially the same. If R_Em is held constant, the best-fit temperature change is negative, but its statistical significance ranges from 0.8sigma to 2.5sigma, depending on the model. If we assume that the optical depth of the ACIS filter contaminant in 2012 was +/-10% different from its default calibration value, the significance of the temperature drop becomes 0.8sigma to 3.1sigma, for the carbon atmospheres with constant R_Em. Thus, we do not see a statistically significant temperature drop in our data, but the involved uncertainties are too large to firmly exclude the previously reported fast cooling. Our analysis indicate a decrease of 4%-6% (1.9-2.9sigma significance) for the absorbed flux in the energy range 0.6-6keV between 2006 and 2012, most prominent in the 1.4-1.8 keV energy range. It could be caused by unaccounted changes of the detector response or contributions from unresolved SNR material along the line of sight to the CCO.

Is there a highly magnetized neutron star in GX 301-2?

We present the results of an in-depth study of the long-period X-ray pulsar GX 301-2. Using archival data of INTEGRAL, RXTE ASM, and CGRO BATSE, we study the spectral and timing properties of the source. Comparison of our timing results with previously published work reveals a secular decay of the orbital period at a rate of simeq -3.25 times 10^{-5} d yr^{-1}, which is an order of magnitude faster than for other known systems. We argue that this is probably result either of the apsidal motion or of gravitational coupling of the matter lost by the optical companion with the neutron star, although current observations do not allow us to distinguish between those possibilities. We also propose a model to explain the observed long pulse period. We find that a very strong magnetic field B sim 10^{14} G can explain the observed pulse period in the framework of existing models for torques affecting the neutron star. We show that the apparent contradiction with the magnetic field strength B_{CRSF} sim 4 times 10^{12} G derived from the observed cyclotron line position may be resolved if the line formation region resides in a tall accretion column of height sim 2.5 - 3 R_{NS}. The color temperature measured from the spectrum suggests that such a column may indeed be present, and our estimates show that its height is sufficient to explain the observed cyclotron line position.

Magnetic field modification of ultracold molecule-molecule collisions

We present an accurate quantum mechanical study of molecule-molecule collisions in the presence of a magnetic field. The work focusses on the analysis of elastic scattering and spin relaxation in collisions of O2(3Sigma_g) molecules at cold (~0.1 K) and ultracold (~10^{-6} K) temperatures. Our calculations show that magnetic spin relaxation in molecule-molecule collisions is extremely efficient except at magnetic fields below 1 mT. The rate constant for spin relaxation at T=0.1 K and a magnetic field of 0.1 T is found to be as large as 6.1 x 10^{-11} cm3/s. The magnetic field dependence of elastic and inelastic scattering cross sections at ultracold temperatures is dominated by a manifold of Feshbach resonances with the density of ~100 resonances per Tesla for collisions of molecules in the absolute ground state. This suggests that the scattering length of ultracold molecules in the absolute ground state can be effectively tuned in a very wide range of magnetic fields. Our calculations demonstrate that the number and properties of the magnetic Feshbach resonances are dramatically different for molecules in the absolute ground and excited spin states. The density of Feshbach resonances for molecule-molecule scattering in the low-field-seeking Zeeman state is reduced by a factor of 10.