arXiv subjects

P. C. Stancil

Publications and source records attributed to P. C. Stancil.

At least 37 records · Page 2Linked to original sources

arXiv2016

Rovibrationally-Resolved Photodissociaton of SH$^+$

Photodissociation cross sections for the SH$^+$ radical are computed from all rovibrational (RV) levels of the ground electronic state X$~^3Σ^-$ for wavelengths from threshold to 500~Å. The five electronic transitions, $2~ ^3Σ^- \leftarrow$ X$~^3Σ^-$, $3~ ^3Σ^- \leftarrow$ X$~^3Σ^-$, $A~ ^3Π\leftarrow$ X$~^3Σ^-$, $2~ ^3Π\leftarrow$ X$~^3Σ^-$, and $3~ ^3Π\leftarrow$ X$~^3Σ^-$, are treated with a fully quantum-mechanical two-state model, {i.e. no non-adiabatic coupling between excited states was included in our work.}. The photodissociation calculations incorporate adiabatic potentials and transition dipole moment functions computed in the multireference configuration interaction approach along with the Davidson correction (MRCI+Q), but adjusted to match available experimental molecular data and asymptotic atomic limits. Local thermodynamic equilibrium (LTE) photodissociation cross sections were computed which assume a Boltzmann distribution of RV levels in the X$~^3Σ^-$ molecular state of the SH$^+$ cation. The LTE cross sections are presented for temperatures in the range 1000-10,000~K. Applications of the current photodissociation cross sections to interstellar gas, photon-dominated regions, and stellar atmospheres are briefly discussed.

astro-ph.EP↗

arXiv2016

Towards Quantum Simulation of Chemical Dynamics with Prethreshold Superconducting Qubits

The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits, computations are performed in the $n$-dimensional SES which maps directly to an $n$-channel collision problem within a diabatic molecular wave function representation. Here we outline the approach on a classical computer to solve the time-dependent Schrödinger equation in an $n$-dimensional molecular basis - the so-called semiclassical molecular-orbital close-coupling (SCMOCC) method - and extend the treatment beyond the straight-line, constant-velocity approximation which is restricted to large kinetic energies ($\gtrsim 0.1$ keV/u). We explore various multichannel potential averaging schemes and an Ehrenfest symmetrization approach to allow for the application of the SCMOCC method to much lower collision energies (approaching 1 eV/u). In addition, a computational efficiency study for various propagators is performed to speed-up the calculations on classical computers. These computations are repeated for the simulation of the SES approach assuming typical parameters for realistic pretheshold superconducting quantum computing hardware. The feasibility of applying future SES processors to the quantum dynamics of large molecular collision systems is briefly discussed.

quant-ph↗

arXiv2015

A novel scenario for the possible X-ray line feature at ~3.5 keV: Charge exchange with bare sulfur ions

Motivated by recent claims of a compelling ~3.5 keV emission line from nearby galaxies and galaxy clusters, we investigate a novel plasma model incorporating a charge exchange component obtained from theoretical scattering calculations. Fitting this kind of component with a standard thermal model yields positive residuals around 3.5 keV, produced mostly by S XVI transitions from principal quantum numbers n > 8 to the ground. Such high-n states can only be populated by the charge exchange process. In this scenario, the observed 3.5 keV line flux in clusters can be naturally explained by an interaction in an effective volume of ~1 kpc^3 between a ~3 keV temperature plasma and cold dense clouds moving at a few hundred km/s. The S XVI lines at ~3.5 keV also provide a unique diagnostic of the charge exchange phenomenon in hot cosmic plasmas.

astro-ph.HE↗

arXiv2015

Quantum Calculation of Inelastic CO Collisions with H. III. Rate Coefficients for Ro-vibrational Transitions

We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K $\leq T \leq$ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of Song et al(2013). Rate coefficients for ro-vibrational $v=1,j=0-30 \rightarrow v'=0, j'$ transitions were obtained from scattering cross sections previously computed with the close-coupling method by Song et al(2015). Combining these with the rate coefficients for vibrational $v=1-5 \rightarrow v' < v$ quenching obtained with the infinite-order sudden approximation, we propose a new extrapolation scheme that yields the rate coefficients for ro-vibrational $v=2-5,j=0-30 \rightarrow v',j'$ de-excitation. Cross sections and rate coefficients for ro-vibrational $v=2, j=0-30 \rightarrow v'=1,j'$ transitions calculated with the close-coupling method confirm the effectiveness of this extrapolation scheme. Our calculated and extrapolated rates are very different from those that have been adopted in the modeling of many astrophysical environments. The current work provides the most comprehensive and accurate set of ro-vibrational de-excitation rate coefficients for the astrophysical modeling of the H-CO collision system. Application of the previously available and new data sets in astrophysical slab models shows that the line fluxes typically change by 20-70% in high temperature environments (800 K) with an H/H$_2$ ratio of 1; larger changes occur for lower temperatures.

astro-ph.GA↗

arXiv2015

Quantum Calculation of Inelastic CO Collisions with H. II. Pure Rotational Quenching of High Rotational Levels

Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract astrophysical parameters. We report new quantum scattering calculations for rotational deexcitation transitions of CO induced by H using the three-dimensional potential energy surface~(PES) of Song et al. (2015). State-to-state cross sections for collision energies from 10$^{-5}$ to 15,000~cm$^{-1}$ and rate coefficients for temperatures ranging from 1 to 3000~K are obtained for CO($v=0$, $j$) deexcitation from $j=1-45$ to all lower $j'$ levels, where $j$ is the rotational quantum number. Close-coupling and coupled-states calculations were performed in full-dimension for $j$=1-5, 10, 15, 20, 25, 30, 35, 40, and 45 while scaling approaches were used to estimate rate coefficients for all other intermediate rotational states. The current rate coefficients are compared with previous scattering results using earlier PESs. Astrophysical applications of the current results are briefly discussed.

astro-ph.GA↗

arXiv2015

Stout: Cloudy's Atomic and Molecular Database

We describe a new atomic and molecular database we developed for use in the spectral synthesis code Cloudy. The design of Stout is driven by the data needs of Cloudy, which simulates molecular, atomic, and ionized gas with kinetic temperatures 2.8 K < T < 1e10 K and densities spanning the low to high-density limits. The radiation field between photon energies $10^{-8}$ Ry and 100 MeV is considered, along with all atoms and ions of the lightest 30 elements, and ~100 molecules. For ease of maintenance, the data are stored in a format as close as possible to the original data sources. Few data sources include the full range of data we need. We describe how we fill in the gaps in the data or extrapolate rates beyond their tabulated range. We tabulate data sources both for the atomic spectroscopic parameters and for collision data for the next release of Cloudy. This is not intended as a review of the current status of atomic data, but rather a description of the features of the database which we will build upon.

astro-ph.IM↗

arXiv2015

Collisional quenching of highly rotationally excited HF

Collisional excitation rate coefficients play an important role in the dynamics of energy transfer in the interstellar medium. In particular, accurate rotational excitation rates are needed to interpret microwave and infrared observations of the interstellar gas for nonlocal thermodynamic equilibrium line formation. Theoretical cross sections and rate coefficients for collisional deexcitation of rotationally excited HF in the vibrational ground state are reported. The quantum-mechanical close-coupling approach implemented in the nonreactive scattering code MOLSCAT was applied in the cross section and rate coefficient calculations on an accurate 2D HF-He potential energy surface. Estimates of rate coefficients for H and H$_2$ colliders were obtained from the HF-He collisional data with a reduced-potential scaling approach. The calculation of state-to-state rotational quenching cross sections for HF due to He with initial rotational levels up to $j=20$ were performed for kinetic energies from 10$^{-5}$ to 15000 cm$^{-1}$. State-to-state rate coefficients for temperatures between 0.1 and 3000 K are also presented. The comparison of the present results with previous work for lowly-excited rotational levels reveals significant differences. In estimating HF-H$_2$ rate coefficients, the reduced-potential method is found to be more reliable than the standard reduced-mass approach. The current state-to-state rate coefficient calculations are the most comprehensive to date for HF-He collisions. We attribute the differences between previously reported and our results to differences in the adopted interaction potential energy surfaces. The new He rate coefficients can be used in a variety of applications. The estimated H$_2$ and H collision rates can also augment the smaller datasets previously developed for H$_2$ and electrons.

astro-ph.SR↗

arXiv2015

Quantum dynamics of CO-H$_2$ in full dimensionality

Accurate rate coefficients for molecular vibrational transitions due to collisions with H$_2$, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable values that consider all internal degrees of freedom of the collision complex have only been reported for H$_2$-H$_2$ due to the difficulty of the computations. Here we present essentially exact full-dimensional dynamics computations for rovibrational quenching of CO due to H$_2$ impact. Using a high-level six-dimensional potential surface, time-independent scattering calculations, within a full angular-momentum-coupling formulation, were performed for the deexcitation of vibrationally excited CO. Agreement with experimentally-determined results confirms the accuracy of the potential and scattering computations, representing the largest of such calculations performed to date. This investigation advances computational quantum dynamics studies representing initial steps toward obtaining CO-H$_2$ rovibrational quenching data needed for astrophysical modeling.

astro-ph.SR↗

arXiv2014

On the Validity of Collider-Mass Scaling for Molecular Rotational Excitation

Rate coefficients for collisional processes such as rotational and vibrational excitation are essential inputs in many astrophysical models. When rate coefficients are unknown, they are often estimated using known values from other systems. The most common example is to use He-collider rate coefficients to estimate values for other colliders, typically H$_2$, using scaling arguments based on the reduced mass of the collision system. This procedure is often justified by the assumption that the inelastic cross section is independent of the collider. Here we explore the validity of this approach focusing on rotational inelastic transitions for collisions of H, para-H$_2$, $^3$He, and $^4$He with CO in its vibrational ground state. We compare rate coefficients obtained via explicit calculations to those deduced by standard reduced-mass scaling. Not surprisingly, inelastic cross sections and rate coefficients are found to depend sensitively on both the reduced mass and the interaction potential energy surface. We demonstrate that standard reduced-mass scaling is not valid on physical and mathematical grounds, and as a consequence, the common approach of multiplying a rate coefficient for a molecule-He collision system by the constant factor of ~1.4 to estimate the rate coefficient for para-H$_2$ collisions is deemed unreliable. Furthermore, we test an alternative analytic scaling approach based on the strength of the interaction potential and the reduced mass of the collision systems. Any scaling approach, however, may be problematic when low-energy resonances are present; explicit calculations or measurements of rate coefficients are to be preferred.

astro-ph.GA↗

arXiv2013

Quantum Calculation of Inelastic CO Collisions with H: I. rotational quenching of low-lying rotational levels

New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed for temperatures ranging from 1 to 3000 K for CO($v=0,j$) deexcitation from $j=1-5$ to all lower $j^\prime$ levels, with $j$ being the rotational quantum number. Different resonance structures in the cross sections are attributed to the differences in the anisotropy and the long-range van der Waals well depths of the two PESs. These differences affect rate coefficients at low temperatures and give an indication of the uncertainty of the results. Significant discrepancies are found between the current rate coefficients and previous results computed using earlier potentials, while the current results satisfy expected propensity rules. Astrophysical applications to modeling far infrared and submillimeter observations are briefly discussed.

astro-ph.SR↗

arXiv2013

Simulating the Transverse Ising Model on a Quantum Computer: Error Correction with the Surface Code

We estimate the resource requirements for the quantum simulation of the ground state energy of the one dimensional quantum transverse Ising model (TIM), based on the surface code implementation of a fault tolerant quantum computer. The surface code approach has one of the highest known tolerable error rates (1%) which makes it currently one of the most practical quantum computing schemes. Compared to results of the same model using the concatenated Steane code, the current results indicate that the simulation time is comparable but the number of physical qubits for the surface code is 2-3 orders of magnitude larger than that of the concatenation code. Considering that the error threshold requirements of the surface code is four orders of magnitude higher than the concatenation code, building a quantum computer with a surface code implementation appears more promising given current physical hardware capabilities.

quant-ph↗

arXiv2013

The 2013 Release of Cloudy

This is a summary of the 2013 release of the plasma simulation code Cloudy. Cloudy models the ionization, chemical, and thermal state of material that may be exposed to an external radiation field or other source of heating, and predicts observables such as emission and absorption spectra. It works in terms of elementary processes, so is not limited to any particular temperature or density regime. This paper summarizes advances made since the last major review in 1998. Much of the recent development has emphasized dusty molecular environments, improvements to the ionization / chemistry solvers, and how atomic and molecular data are used. We present two types of simulations to demonstrate the capability of the code. We consider a molecular cloud irradiated by an X-ray source such as an Active Nucleus and show how treating EUV recombination lines and the full SED affects the observed spectrum. A second example illustrates the very wide range of particle and radiation density that can be considered.

astro-ph.GA↗

arXiv2013

Rotational quenching of rotationally-excited H$_2$O in collisions with He

Theoretical rotational quenching cross sections and rate coefficients of ortho- and para-H$_2$O due to collisions with He atoms are presented. The complete angular momentum close-coupling approach as well as the coupled-states approximation for angular momentum decoupling were applied to solve the scattering problem for a large range of rotationally-excited states of water. Results are obtained for quenching from initial levels 1$_{1,0}$, 2$_{1,2}$, 2$_{2,1}$, 3$_{0,3}$, 3$_{1,2}$, 3$_{2,1}$, 4$_{1,4}$, 3$_{3,0}$, and 4$_{2,3}$ of ortho-H$_2$O and from initial levels 1$_{1,1}$, 2$_{0,2}$, 2$_{1,1}$, 2$_{2,0}$, 3$_{1,3}$, 3$_{2,2}$, 4$_{0,4}$, 4$_{1,3}$, and 3$_{3,1}$ of para-H$_2$O for kinetic energies from 10$^{-5}$ to 10$^4$ cm$^{-1}$. State-to-state and total deexcitation cross sections and rate coefficients for temperatures between 0.1 and 3000 K are reported. The present state-to-state rate coefficients are found to be in good agreement with previous results obtained by Green and coworkers at high temperatures, but significant discrepancies are obtained at lower temperatures likely due to differences in the adopted potential energy surfaces. Astrophysical applications of the current rate coefficients are briefly discussed.

astro-ph.SR↗

arXiv2011

Advances in Atomic Data for Neutron-Capture Elements

Neutron(n)-capture elements (atomic number Z>30), which can be produced in planetary nebula (PN) progenitor stars via s-process nucleosynthesis, have been detected in nearly 100 PNe. This demonstrates that nebular spectroscopy is a potentially powerful tool for studying the production and chemical evolution of trans-iron elements. However, significant challenges must be addressed before this goal can be achieved. One of the most substantial hurdles is the lack of atomic data for n-capture elements, particularly that needed to solve for their ionization equilibrium (and hence to convert ionic abundances to elemental abundances). To address this need, we have computed photoionization cross sections and radiative and dielectronic recombination rate coefficients for the first six ions of Se and Kr. The calculations were benchmarked against experimental photoionization cross section measurements. In addition, we computed charge transfer (CT) rate coefficients for ions of six n-capture elements. These efforts will enable the accurate determination of nebular Se and Kr abundances, allowing robust investigations of s-process enrichments in PNe.

astro-ph.SR↗

arXiv2011

Atomic data for neutron-capture elements III. Charge transfer rate coefficients for low-charge ions of Ge, Se, Br, Kr, Rb, and Xe

We present total and final-state resolved charge transfer (CT) rate coefficients for low-charge Ge, Se, Br, Kr, Rb, and Xe ions reacting with neutral hydrogen over the temperature range 10^2--10^6 K. Each of these elements has been detected in ionized astrophysical nebulae, particularly planetary nebulae. CT rate coefficients are a key ingredient for the ionization equilibrium solutions needed to determine total elemental abundances from those of the observed ions. A multi-channel Landau Zener approach was used to compute rate coefficients for projectile ions with charges q=2-5, and for singly-charged ions the Demkov approximation was utilized. Our results for five-times ionized species are lower limits, due to the incompleteness of level energies in the NIST database. In addition, we computed rate coefficients for charge transfer ionization reactions between the neutral species of the above six elements and ionized hydrogen. The resulting total and state-resolved CT rate coefficients are tabulated and available at the CDS. In tandem with our concurrent investigations of other important atomic processes in photoionized nebulae, this work will enable robust investigations of neutron-capture element abundances and nucleosynthesis via nebular spectroscopy.

astro-ph.SR↗

arXiv2011

Rovibrationally resolved photodissociation of HeH+

Accurate photodissociation cross sections have been obtained for the A-X electronic transition of HeH+ using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions from the vibrational levels v"=0-11 and over the entire accessible wavelength range 100-1129 Angstrom. Assuming a Boltzmann distribution of the rovibrational levels of the X state, photodissociation cross sections are presented for temperatures between 500 and 12,000 K. A similar set of calculations was performed for the pure rovibrational photodissociation in the X-X electronic ground state, but covering photon wavelengths into the far infrared. Applications of the cross sections to the destruction of HeH+in the early Universe and in UV-irradiated environments such as primordial halos and protoplanetary disks are briefly discussed.

astro-ph.GA↗

arXiv2010

Rotational quenching of CO due to H$_2$ collisions

Rate coefficients for state-to-state rotational transitions in CO induced by both para- and ortho-H$_2$ collisions are presented. The results were obtained using the close-coupling method and the coupled-states approximation, with the CO-H$_2$ interaction potential of Jankowski & Szalewicz (2005). Rate coefficients are presented for temperatures between 1 and 3000 K, and for CO($v=0,j$) quenching from $j=1-40$ to all lower $j^\prime$ levels. Comparisons with previous calculations using an earlier potential show some discrepancies, especially at low temperatures and for rotational transitions involving large $|Δj|$. The differences in the well depths of the van der Waals interactions in the two potential surfaces lead to different resonance structures in the energy dependence of the cross sections which influence the low temperature rate coefficients. Applications to far infrared observations of astrophysical environments are briefly discussed.

astro-ph.SR↗

arXiv2010

Critical Test of Simulations of Charge-Exchange-Induced X-Ray Emission in the Solar System

Experimental and theoretical state-selective X-ray spectra resulting from single-electron capture in charge exchange (CX) collisions of Ne^10+ with He, Ne, and Ar are presented for a collision velocity of 933 km s^-1 (4.54 keV nucleon^-1), comparable to the highest velocity components of the fast solar wind. The experimental spectra were obtained by detecting scattered projectiles, target recoil ions, and X-rays in coincidence; with simultaneous determination of the recoil ion momenta. Use and interpretation of these spectra are free from the complications of non-coincident total X-ray measurements that do not differentiate between the primary reaction channels. The spectra offer the opportunity to test critically the ability of CX theories to describe such interactions at the quantum orbital angular momentum level of the final projectile ion. To this end, new classical trajectory Monte Carlo calculations are compared here with the measurements. The current work demonstrates that modeling of cometary, heliospheric, planetary, and laboratory X-ray emission based on approximate state-selective CX models may result in erroneous conclusions and deductions of relevant parameters.

astro-ph.HE↗