Sergey N. Yurchenko

Probing the extreme planetary atmosphere of WASP-12b

We report near-infrared measurements of the terminator region transmission spectrum and dayside emission spectrum of the exoplanet WASP-12b obtained using the HST WFC3 instrument. The disk-average dayside brightness temperature averages about 2900 K, peaking to 3200 K around 1.46 μm. Both the dayside and terminator region spectra can be explained in terms of opacity due to the metal hydrides CrH and TiH together with a dayside temperature inversion with a deep tropopause. Although our measurements do not constrain the C/O ratio, the combination of TiH and high temperatures could imply the atmosphere of WASP-12b may be significantly metal poor. The dayside flux distribution reconstructed from the ingress light-curve shape shows indications of a hotspot. If located along the equatorial plane, the possible hot spot is near the sub-stellar point, indicating the radiative time scale may be shorter than the advection time scale. We also find the near-infrared primary eclipse light curve is consistent with small amounts of prolate distortion. The likely picture of WASP-12b that emerges is that this gas giant is powerfully influenced by the parent star to the extent that the planet’s dayside atmosphere is star-like in terms of temperature, opacity, and the relative importance of radiation over advection. As part of the calibration effort for these data, we conducted a detailed study of instrument systematics using 65 orbits of WFC3-IR grims observations. The instrument systematics are dominated by detector-related affects, which vary significantly depending on the detector readout mode. The 256×256 subarray observations of WASP-12 produced measurements within 15% of the photon-noise limit using a simple calibration approach. Residual systematics are estimated to be ≤70 parts per million.

Tau-Rex I: A Next Generation Retrieval Code for Exoplanetary Atmospheres

Spectroscopy of exoplanetary atmospheres has become a well established method for the characterisation of extrasolar planets. We here present a novel inverse retrieval code for exoplanetary atmospheres. T-REx (Tau Retrieval for Exoplanets) is a line-by-line radiative transfer fully Bayesian retrieval framework. T-REx includes the following features: 1) the optimised use of molecular line-lists from the ExoMol project; 2) an unbiased atmospheric composition prior selection, through custom built pattern recognition software; 3) the use of two independent algorithms to fully sample the Bayesian likelihood space: nested sampling as well as a more classical Markov Chain Monte Carlo approach; 4) iterative Bayesian parameter and model selection using the full Bayesian Evidence as well as the Savage-Dickey Ratio for nested models, and 5) the ability to fully map very large parameter spaces through optimal code parallelisation and scalability to cluster computing. In this publication we outline the T-REx framework and demonstrate, using a theoretical hot-Jupiter transmission spectrum, the parameter retrieval and model selection. We investigate the impact of Signal-to-Noise and spectral resolution on the retrievability of individual model parameters, both in terms of error bars on the temperature and molecular mixing ratios as well as its effect on the models global Bayesian evidence.

BLIND EXTRACTION OF AN EXOPLANETARY SPECTRUM THROUGH INDEPENDENT COMPONENT ANALYSIS

Blind-source separation techniques are used to extract the transmission spectrum of the hot-Jupiter HD189733b recorded by the Hubble/NICMOS instrument. Such a “blind” analysis of the data is based on the concept of independent component analysis. The detrending of Hubble/NICMOS data using the sole assumption that nongaussian systematic noise is statistically independent from the desired light-curve signals is presented. By not assuming any prior or auxiliary information but the data themselves, it is shown that spectroscopic errors only about 10%–30% larger than parametric methods can be obtained for 11 spectral bins with bin sizes of ∼0.09 μm. This represents a reasonable trade-off between a higher degree of objectivity for the non-parametric methods and smaller standard errors for the parametric de-trending. Results are discussed in light of previous analyses published in the literature. The fact that three very different analysis techniques yield comparable spectra is a strong indication of the stability of these results.

Potential parameters of PH3 obtained by simultaneous fitting of ab initio data and experimental vibrational band origins

Abstract We report here the experimental observation, by photoacoustic spectroscopy, of transitions to the (600 A 1 /E) local mode states of PH 3 . The vibrational energies for these two states are used, together with all other experimentally derived vibrational energies for PH 3 , as input for a least-squares refinement of the potential energy surface for the electronic ground state. We propose a procedure for simultaneously fitting the experimental data and ab initio values for the potential energy. By employing this procedure, we circumvent the problem of unrealistic behaviour of the fitted potential energy surface caused by the shortage of experimental data.

REx. II. RETRIEVAL OF EMISSION SPECTRA

Tau-REx (Tau Retrieval of Exoplanets) is a novel, fully Bayesian atmospheric retrieval code custom built for extrasolar atmospheres. In Waldmann et al. (2015) the transmission spectroscopic case was introduced, here we present the emission spectroscopy spectral retrieval for the Tau-REx framework. Compared to transmission spectroscopy, the emission case is often significantly more degenerate due to the need to retrieve the full atmospheric temperature-pressure (TP) profile. This is particularly true in the case of current measurements of exoplanetary atmospheres, which are either of low signal-to-noise, low spectral resolution or both. Here we present a new way of combining two existing approaches to the modelling of the said TP profile: 1) the parametric profile, where the atmospheric TP structure is analytically approximated by a few model parameters, 2) the Layer-by-Layer approach, where individual atmospheric layers are modelled. Both these approaches have distinct advantages and disadvantages in terms of convergence properties and potential model biases. The Tau-REx hybrid model presented here is a new two-stage TP profile retrieval, which combines the robustness of the analytic solution with the accuracy of the Layer-by-Layer approach. The retrieval process is demonstrated using simulations of the hot-Jupiter WASP-76b and the hot SuperEarth 55 Cnc e, as well as on the secondary eclipse measurements of HD189733b.

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

The analytical, full-dimensional, and global representation of the potential energy surface of NH(3) in the lowest adiabatic electronic state developed previously (Marquardt, R.; et al. J. Phys. Chem. B 2005, 109, 8439–8451) is improved by adjustment of parameters to an enlarged set of electronic energies from ab initio calculations using the coupled cluster method with single and double substitutions and a perturbative treatment of connected triple excitations (CCSD(T)) and the method of multireference configuration interaction (MRCI). CCSD(T) data were obtained from an extrapolation of aug-cc-pVXZ results to the basis set limit (CBS), as described in a previous work (Yurchenko, S.N.; et al. J. Chem. Phys 2005, 123, 134308); they cover the region around the NH3 equilibrium structures up to 20,000 hc cm(–1). MRCI energies were computed using the aug-cc-pVQZ basis to describe both low lying singlet dissociation channels. Adjustment was performed simultaneously to energies obtained from the different ab initio methods using a merging strategy that includes 10,000 geometries at the CCSD(T) level and 500 geometries at the MRCI level. Characteristic features of this improved representation are NH3 equilibrium geometry r(eq)(NH(3)) ≈ 101.28 pm, α(eq)(NH(3)) ≈ 107.03°, the inversion barrier at r(inv)(NH(3)) ≈ 99.88 pm and 1774 hc cm(–1) above the NH(3) minimum, and dissociation channel energies 41,051 hc cm(–1) (for NH(3) → ((2)B(2))NH(2) + ((2)S(1/2))H) and 38,450 hc cm(–1) (for NH(3) → ((3)Σ(–))NH +((1)Σ(g)(+))H(2)); the average agreement between calculated and experimental vibrational line positions is 11 cm(–1) for (14)N(1)H(3) in the spectral region up to 5000 cm(–1). A survey of our current knowledge on the vibrational spectroscopy of ammonia and its isotopomers is also given.

Hybrid variational–perturbation method for calculating ro-vibrational energy levels of polyatomic molecules

A procedure for calculation of rotational–vibrational states of medium-sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalising a Hamiltonian matrix, which is partitioned into two sub-blocks. The first, smaller sub-block includes matrix elements with the largest contribution to the energy levels targeted in the calculations. The second, larger sub-block comprises those basis states which have little effect on these energy levels. Numerical perturbation theory, implemented as a Jacobi rotation, is used to compute the contributions from the matrix elements of the second sub-block. Only the first sub-block needs to be stored in memory and diagonalised. Calculations of the vibrational–rotational energy levels also employ a partitioning of the Hamiltonian matrix into sub-blocks, each of which corresponds either to a single vibrational state or a set of resonating vibrational states, with all associated rotational levels. Physically, this partitioning is efficient when the Coriolis coupling between different vibrational states is small. Numerical perturbation theory is used to include the cross-contributions from different vibrational states. Separate individual sub-blocks are then diagonalised, replacing the diagonalisation of a large Hamiltonian matrix with a number of small matrix diagonalisations. Numerical examples show that the proposed hybrid variational–perturbation method greatly speeds up the variational procedure without significant loss of precision for both vibrational–rotational energy levels and transition intensities. The hybrid scheme can be used for accurate nuclear motion calculations on molecules with up to 15 atoms on currently available computers.

New potential energy surfaces for the and states of CH

We report new ab initio calculations of the three-dimensional potential energy surfaces for the Renner-effect coupled (Chi) over tilde (2)Alpha(1) ground electronic state and (Alpha) over tilde (2)Beta(1) first excited electronic state of the CH2+ molecule. We also make an ab initio calculation of the spin-orbit coupling surface A(SO)(r(12), r(32), rho) between these states. Using these ab initio surfaces in our computer program RENNER, we calculate term values and absorption line intensities, and compare with recently observed high resolution spectra. Adjusting two parameters in the potential surfaces we are able to achieve satisfactory agreement with the experimental results except for those that involve the (Alpha) over tilde state ( v(2)(linear)= 8, l=1) vibronic level. The implication of this disagreement is discussed.We report new ab initio calculations of the three-dimensional potential energy surfaces for the Renner-effect coupled ground electronic state and first excited electronic state of the CH molecule. We also make an ab initio calculation of the spin–orbit coupling surface between these states. Using these ab initio surfaces in our computer program RENNER, we calculate term values and absorption line intensities, and compare with recently observed high resolution spectra. Adjusting two parameters in the potential surfaces we are able to achieve satisfactory agreement with the experimental results except for those that involve the state ( , l = 1) vibronic level. The implication of this disagreement is discussed.

Molecular line shape parameters for exoplanetary atmospheric applications

We describe the recent updates to the ExoMol database regarding the molecular spectral line shapes. ExoMol provides comprehensive molecular line lists with a special emphasis on the applications involving characterization of hot atmospheres such as those found in exoplanets and cool stars. Among important requirements of such applications are (i) the broadening parameters for hydrogen and helium dominating atmospheres and (ii) very broad ranges of temperature and pressures. The current status of the available line shape data in the literature, demands from the exoplanetary community and their specific needs are discussed.

Communication: Tunnelling splitting in the phosphine molecule

Splitting due to tunnelling via the potential energy barrier has played a significant role in the study of molecular spectra since the early days of spectroscopy. The observation of the ammonia doublet led to attempts to find a phosphine analogous, but these have so far failed due to its considerably higher barrier. Full dimensional, variational nuclear motion calculations are used to predict splittings as a function of excitation energy. Simulated spectra suggest that such splittings should be observable in the near infrared via overtones of the ν2 bending mode starting with 4ν2.