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The Mantid framework is a software solution developed for the analysis and visualization of neutron scattering and muon spin measurements. The framework is jointly developed by software engineers and scientists at the ISIS Neutron and Muon Facility and the Oak Ridge National Laboratory. The objectives, functionality and novel design aspects of Mantid are described.

A computed list of H 2 16 O infrared transition frequencies and intensities is presented. The list, BT2, was produced using a discrete variable representation two-step approach for solving the rotation-vibration nuclear motions. It is the most complete water line list in existence, comprising over 500 million transitions (65 per cent more than any other list) and it is also the most accurate (over 90 per cent of all known experimental energy levels are within 0.3 cm −1 of the BT2 values). Its accuracy has been confirmed by extensive testing against astronomical and laboratory data.The line list has been used to identify individual water lines in a variety of objects including comets, sunspots, a brown dwarf and the nova-like object V838 Mon. Comparison of the observed intensities with those generated by BT2 enables water abundances and temperatures to be derived for these objects. The line list can also be used to provide an opacity for models of the atmospheres of M dwarf stars and assign previously unknown water lines in laboratory spectra.

A computed list of HD16O infrared transition frequencies and intensities is presented. The list, VTT, was produced using a discrete variable representation two‐step approach for solving the rotation–vibration nuclear motions. The VTT line list contains almost 700 million transitions and can be used to simulate spectra of mono‐deuterated water over the entire temperature range that are of importance for astrophysics. The line list can be used for deuterium‐rich environments, such as the atmosphere of Venus, and to construct a possible ‘deuterium test’ to distinguish brown dwarfs from planetary mass objects.

A valence-only ͑V͒ dipole moment surface ͑DMS͒ has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation ͑C͒ and relativistic ͑R͒ effects, have also been computed and added to the V surface. The resulting DMS surface is hence called CVR. Interestingly, the C and R corrections cancel out each other almost completely over the whole grid of points investigated. The ground-state CVR dipole of H 2 16 O is 1.8676 D. This value compares well with the best ab initio one determined in this study, 1.8539Ϯ 0.0013 D, which in turn agrees well with the measured ground-state dipole moment of water, 1.8546͑6͒ D. Line intensities computed with the help of the CVR DMS shows that the present DMS is highly similar to though slightly more accurate than the best previous DMS of water determined by Schwenke and Partridge ͓J. Chem. Phys. 113, 16 ͑2000͔͒. The influence of the precision of the rovibrational wave functions computed using different potential energy surfaces ͑PESs͒ has been investigated and proved to be small, due mostly to the small discrepancies between the best ab initio and empirical PESs of water. Several different measures to test the DMS of water are advanced. The seemingly most sensitive measure is the comparison between the ab initio line intensities and those measured by ultralong pathlength methods which are sensitive to very weak transitions.

Line parameters for water vapour in natural abundance have recently been determined for the 9250-13 000 cm À1 region [M. Radiat. Transfer 82 (2003) 99] and the 13 000-26 000 cm À1 region [P.-F. Coheur, S. Fally, M. Carleer, C. Clerbaux, R. Colin, A. Jenouvrier, M.-F. Mérienne, C. Hermans, A.C. Vandaele, J. Quant. Spectrosc. Radiat. Transfer 74 (2002) 493] using a high-resolution Fourier-transform spectrometer with a long-path absorption cell. These spectra are analysed using several techniques including variational line lists and assignments made. In total, over 15 000 lines were assigned to transitions involving more than 150 exited vibrational states of H 2 16 O. Twelve new vibrational band origins are determined and estimates for a further 16 are presented.

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