Collisional Excitation Rate Coefficients Research Articles

Multipole rate coefficients for collisional excitation of Fe XIII by isotropic electrons

Multipole rate coefficients for collisional excitation of Fe XIII by isotropic electrons

Inelastic, exchange, and reactive processes in rovibrationally excited collisions of HD with H

ABSTRACT The HD molecule is an important coolant in early universe chemistry models and a tracer of H2 in star-forming regions. Rate coefficients for collisional excitation and de-excitation of HD rotational and vibrational levels form important ingredients in astrophysical models. While collisions with He, H2, and H are the most important, available data for H + HD collisions are largely limited to temperatures less than 1000 K for the vibrational ground state, low-lying rotational levels of the v = 1 HD vibrational level, or computed without reactive contributions. Here, through explicit quantum scattering calculations, we report extensive data for rovibrational transitions in HD induced by H atoms for a range of rotational levels in v = 1 and some v = 0 levels for temperatures up to 1000 K. The significance of the computed results for astrophysical modeling is discussed.

Collisional cooling of primordial and interstellar media by H2

ABSTRACT We have computed the rate of collisional cooling of a gas by H2 molecules under conditions appropriate to the primordial and interstellar media. We incorporated the results of recent calculations of the rate coefficients for collisional excitation of H2 by H and H+, which are essential to a reliable evaluation of the ortho:para H2 ratio and the cooling rate. Comparison is made with the results of previous calculations of the cooling function. The data are made available for grids of values of the kinetic temperature, density, H:H2 ratio, and the fractional abundance of H+, together with a programme to perform linear interpolation of the data sets for any given set of values of these parameters, within the ranges of the grids.

BASECOL2020 New Technical Design

The BASECOL database has been created and scientifically enriched since 2004. It contains collisional excitation rate coefficients of molecules for application to the interstellar medium and to cometary atmospheres. Recently, major technical updates have been performed in order to be compliant with international standards for management of data and in order to provide a more friendly environment to query and to present the data. The current paper aims at presenting the key features of the technical updates and to underline the compatibility of BASECOL database with the Virtual Atomic and Molecular Data Center. This latter aims to interconnect atomic and molecular databases, thus providing a single location where users can access atomic and molecular data.

Quantum dynamical study of rotational excitation of CO+ (X2Σ+) by He collisions

The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant species like He, H2 and H are required for modeling the atmospheric conditions of interstellar medium. The present paper aims to study the transitions in the lowest twelve rotational levels in the ground vibrational state of CO+(X2Σ+) by collisions with helium atoms. We computed ab initio two-dimensional potential energy surface of 2Σ+/2A' symmetry for the He-CO+ van der Waals complex asymptotically correlating to He(1S) + CO+(X2Σ+) using restricted coupled-cluster method with perturbative treatment of triples employing augmented correlation consistent polarized valence quadruple-ζ basis set. Rovibrational bound states of He-CO+ complex for total angular momentum, J = 0 have been computed. The state-to-state rotational excitation cross sections are performed by close-coupling method up to center of mass collision energy of 2000 cm−1. The corresponding rate coefficients are obtained up to a temperature of 300 K.

Inelastic rate coefficients for collisions of N2H+ with H2

ABSTRACT N2H+ is one of the first molecular ions observed in the interstellar medium and it is of particular interest to probe the physical conditions of cold molecular clouds. Accurate modelling of the observed lines requires the knowledge of collisional excitation rate coefficients. Thus, we have calculated rate coefficients for the excitation of N2H+ by H2, the most abundant collisional partner. The calculations are based on a new potential energy surface obtained from highly correlated ab initio calculations. This 4D-interaction surface exhibits a very deep well of ≈2530 cm−1 making fully converged scattering calculations very difficult to carry out, when one takes into account the rotational structure of H2. To overcome this difficulty, two approximate approaches, the adiabatic hindered rotor approach (AHR) and the statistical adiabatic channel model, were tested by comparing the results with those obtained from full 4D close-coupling calculations. The AHR treatment, which reduces the scattering calculations to a 2D problem was found to give the best results at all temperatures and even for transitions involving high N2H+ rotational levels. State-to-state rate coefficients between the 26 first N2H+ rotational levels were calculated for temperatures ranging from 5 K up to 500 K. Using a recoupling technique, rate coefficients are obtained among hyperfine transitions.

Rotational excitation of cyanogen ion, CN+ (X1Σ+) by He collisions

Modeling the physical conditions of interstellar medium requires knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He and H2. The present paper aims to study transitions in the low rotational levels in the ground vibrational state of CN+(X1Σ+) by collisions with helium atoms. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the He-CN+ van der Waals collision complex using multi-reference configuration interaction method employing augmented correlation consistent polarized valence quadruple-ζ basis set. The bound-states of the van der Waals complex are obtained by coupled channel approach. The state-to-state rotational excitation cross sections are computed by exact close-coupling quantum mechanical formalism up to center of mass collision energy of 2000 cm−1. The corresponding rate coefficients are obtained up to 300 K temperature.

Atom-Rydberg Atom Collisions in Hydrogen Plasmas: Cross Sections and Rate Coefficients

Non-LTE modelling requires accurate atomic data e.g. collisional excitation and ionization cross-sections and rate coefficients. In order to improve the modeling of the solar photosphere, as well as to model atmospheres of other similar and cooler stars where the main constituent is also hydrogen, it is necessary to take into account the influence of all the relevant collisional processes on the excited-atom populations in weakly ionized hydrogen plasmas. In this context we present the data needed for the inclusion of the specific atomic collisional processes in the investigation of the optical and kinetic properties of weakly ionized stellar atmospheres layers. The ionization processes in collisions of excited hydrogen atoms with atoms in ground states were considered for the principal quantum numbers 2 ≤ n ≤ 20 and temperatures 4000 K ≤ T ≤ 20000 K.

Quantum dynamical study of rotational excitations in SiS (X1Σ+) molecule by H collisions

The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium. In the present paper, we computed the inelastic rotational cross sections and the corresponding rate coefficients of SiS molecule in its ground vibrational state in collisions with atomic hydrogen, H. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the H + SiS system at high accuracy for this purpose. The excitation cross sections are performed by numerically exact close-coupling quantum mechanical formalism up to collision energy of 2000 cm−1. The corresponding rate coefficients are obtained in the temperature range 5–300 K.

CHIANTI—An Atomic Database for Emission Lines. XV. Version 9, Improvements for the X-Ray Satellite Lines

Abstract CHIANTI contains a large quantity of atomic data for the analysis of astrophysical spectra. Programs are available in IDL and Python to perform calculation of the expected emergent spectrum from these sources. The database includes atomic energy levels, wavelengths, radiative transition probabilities, rate coefficients for collisional excitation, ionization, and recombination, as well as data to calculate free–free, free–bound, and two-photon continuum emission. In Version 9, we improve the modeling of the satellite lines at X-ray wavelengths by explicitly including autoionization and dielectronic recombination processes in the calculation of level populations for select members of the lithium isoelectronic sequence and Fe xviii–xxiii. In addition, existing data sets are updated, new ions are added, and new total recombination rates for several Fe ions are included. All data and IDL programs are freely available at http://www.chiantidatabase.org or through SolarSoft, and the Python code ChiantiPy is also freely available at https://github.com/chianti-atomic/ChiantiPy.

Population modelling of the He II energy levels in tokamak plasmas: I. Collisional excitation model

Helium is widely used as a fuel or minority gas in laboratory fusion experiments, and will be present as ash in DT thermonuclear plasmas. It is therefore essential to have a good understanding of its atomic physics. To this end He II population modelling has been undertaken for the spectroscopic levels arising from shells with principal quantum number n = 1–5. This paper focuses on a collisional excitation model; ionisation and recombination will be considered in a subsequent article. Heavy particle collisional excitation rate coefficients have been generated to supplement the currently-available atomic data for He II, and are presented for proton, deuteron, triton and α-particle projectiles. The widely-used criterion for levels within an n shell being populated in proportion to their statistical weights is reassessed with the most recent atomic data, and found not to apply to the He II levels at tokamak densities (1018–1021 m−3). Consequences of this and other likely sources of errors are quantified, as is the effect of differing electron and ion temperatures. Line intensity ratios, including the so-called ‘branching ratios’ and the fine-structure β1, β2, β3 and γ ratios, are discussed, the latter with regard to their possible use as diagnostics.

An Efficient Statistical Method to Compute Molecular Collisional Rate Coefficients

Abstract Our knowledge about the “cold” universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires the availability of collisional rate coefficients with the main colliding partners over the temperature range ∼10–1000 K. These rate coefficients are notoriously difficult to measure and expensive to compute. In particular, very few reliable collisional data exist for inelastic collisions involving reactive radicals or ions. In this Letter, we explore the use of a fast quantum statistical method to determine molecular collisional excitation rate coefficients. The method is benchmarked against accurate (but costly) rigid-rotor close-coupling calculations. For collisions proceeding through the formation of a strongly bound complex, the method is found to be highly satisfactory up to room temperature. Its accuracy decreases with decreasing potential well depth and with increasing temperature, as expected. This new method opens the way to the determination of accurate inelastic collisional data involving key reactive species such as , H2O+, and H3O+ for which exact quantum calculations are currently not feasible.

Fine and hyperfine collisional excitation of C6H by He

Hydrogenated carbon chains have been detected in interstellar and circumstellar media and accurate modelling of their abundances requires collisional excitation rate coefficients with the most abundant species. Among them, the C6H molecule is one of the most abundant towards many lines of sight. Hence, we determined fine and hyperfine-resolved rate coefficients for the excitation of C6H(X2Π) due to collisions with He. We present the first interaction potential energy surface for the C6H–He system, obtained from highly correlated ab initio calculations and characterized by a large anisotropy due to the length of the molecule. We performed dynamical calculations for transitions among the first fine structure levels (up to J = 30.5) of both spin-orbit manifolds of C6H using the close-coupling method, and rate coefficients are determined for temperatures ranging from 5 to 100 K. The largest rate coefficients for even ΔJ transitions conserve parity, while parity-breaking rate coefficients are favoured for odd ΔJ. Spin-orbit changing rate coefficients are several orders of magnitude lower than transitions within a single manifold. State-to-state hyperfine-resolved cross-sections for the first levels (up to J = 13.5) in the Ω = 3/2 spin-orbit manifold are deduced using recoupling techniques. Rate coefficients are obtained and the propensity rule ΔJ = ΔF is seen. These new data will help determine the abundance of C6H in astrophysical environments such as cold dense molecular clouds, star-forming regions and circumstellar envelopes, and will help in the interpretation of the puzzling C6H−/C6H abundance ratios deduced from observations.

Inelastic rate coefficients for collisions of C6H−with H2and He

The recent detection of anions in the interstellar medium has shown that they exist in a variety of astrophysical environments – circumstellar envelopes, cold dense molecular clouds and star-forming regions. Both radiative and collisional processes contribute to molecular excitation and de-excitation in these regions so that the ‘local thermodynamic equilibrium’ approximation, where collisions cause the gas to behave thermally, is not generally valid. Therefore, along with radiative coefficients, collisional excitation rate coefficients are needed to accurately model the anionic emission from these environments. We focus on the calculation of state-to-state rate coefficients of the C6H− molecule in its ground vibrational state in collisions with para-H2, ortho-H2 and He using new potential energy surfaces. Dynamical calculations for the pure rotational excitation of C6H− were performed for the first 11 rotational levels (up to j1 = 10) using the close-coupling method, while the coupled-states approximation was used to extend the H2 rate coefficients to j1 = 30, where j1 is the angular momentum quantum number of C6H−. State-to-state rate coefficients were obtained for temperatures ranging from 2 to 100 K. The rate coefficients for H2 collisions for Δj1 = −1 transitions are of the order of 10−10 cm3 s−1, a factor of 2 to 3 greater than those of He. Propensity rules are discussed. The collisional excitation rate coefficients produced here impact astrophysical modelling since they are required for obtaining accurate C6H− level populations and line emission for regions that contain anions.

Laser gain calculations for soft X-ray and XUV radiation emitted from copper-like ions by electron collisional pumping

Electron impact excitation rate coefficients, level population densities, and gain coefficients for six excited ions with Z = 51, 52, 53, 54, 55, 56 in the copper isoelectronic sequence have been calculated. The electron collisional excitation rate coefficients are calculated according to the analytical formulas of Vriens and Smeets. Fine structure energy levels, transition probabilities, and oscillator strengths needed in the calculations have been calculated using Cowan atomic structure code with relativistic corrections for [Ar]3d10nl with n = 4–7 and l = 0–6. The level population densities are calculated by solving the coupled rate equations involving 30 levels. Positive gain coefficients of the possible emitted lines are obtained at three selected electron temperatures, namely 1/4, 1/2, and 3/4 of the ionization energy. The present calculated data show promising values for the production of soft X-ray and XUV laser by collisional pumping for the transitions 5p–5s and 6d–5f with wavelengths between 108 and 571 Å. The values of the maximum gain coefficient are found to increase with atomic number and their order of magnitude ranges from102to 104cm−1.

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.

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.

Cyanide/isocyanide abundances in the interstellar medium - III. The excitation of Al and Mg compounds

Cyanide species are the most common metal-containing molecules in the circumstellar gas. The exact determination of their abundances requires accurate molecular data. For this purpose, collisional excitation rate coefficients are essential in order to simulate the excitation processes and hence to model the emission lines. In this paper, we use the aluminium cyanide (AlCN), aluminium isocyanide (AlNC), magnesium cyanide (MgCN) and magnesium isocyanide (MgNC) collisional data recently computed to simulate the excitation of these molecules in the circumstellar gas. We perform radiative transfer calculations for typical physical conditions encountered in the circumstellar gas. We obtain the brightness and excitation temperatures of selected lines frequently observed towards the circumstellar envelopes. In circumstellar gas, we have found that local thermodynamic equilibrium conditions are not fulfilled for these species and that radiative transfer calculations are needed in order to accurately determine their abundances. The calculations also show that the estimations of the cyanides/isocyanides abundance ratios deduced from line intensities ratios lead to large differences compared to exact radiative transfer calculations. Finally, the results confirm that AlCN and MgCN are significantly less abundant than AlNC and MgNC, respectively. This shows again the evidence of selective cyanide chemistry.

BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)

The BASECOL2012 database is a repository of collisional data and a web service within the Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu). It contains rate coefficients for the collisional excitation of rotational, ro-vibrational, vibrational, fine, and hyperfine levels of molecules by atoms, molecules, and electrons, as well as fine-structure excitation of some atoms that are relevant to interstellar and circumstellar astrophysical applications. Submissions of new published collisional rate coefficients sets are welcome, and they will be critically evaluated before inclusion in the database. In addition, BASECOL2012 provides spectroscopic data queried dynamically from various spectroscopic databases using the VAMDC technology. These spectroscopic data are conveniently matched to the in-house collisional excitation rate coefficients using the SPECTCOL sofware package (http:// vamdc.eu/software), and the combined sets of data can be downloaded from the BASECOL2012 website. As a partner of the VAMDC, BASECOL2012 is accessible from the general VAMDC portal (http://portal.vamdc.eu) and from user tools such as SPECTCOL.

Atomic data from the IRON project

An ewR-matrix calculation of rate coefficients for electron collisional excitation of Fe xiii is presented and compared to recent calculations of comparable complexity. At temperatures at which Fe 12+ is typically found in the solar corona, the present results, which use the intermediate coupling frame transformation method, show significant differences compared to some earlier work. We use a large configuration interaction calculation with extensive correlation to assess the accuracy of our and earlier workers’ scattering targets.