Published in The Journal of Physical Chemistry A
A full-dimensional ab initio potential energy surface (PES) and dipole moment surface (DMS) are reported for the water dimer,(H2O) 2. The CCSD (T)-PES is a very precise fit to 19 805 ab initio energies obtained with the coupled-cluster (CCSD (T)) method, using an aug- cc-pVTZ basis. The standard counterpoise correction was applied to approximately ...
The European hyperspectral imaging instrument OMEGA has been in operation around Mars since early 2004. OMEGA has constructed imaging maps covering almost the entire Martian surface (Bibring et al., 2005). The OMEGA science team have identified a 60 x 200km deposit rich in Ca-sulfates, most likely gypsum, near the Martian northern polar cap (Langev...
Published in Journal of Atomic and Molecular Physics
Extensions to the code MULTIMODE to obtain rovibrational wave functions and properties are described. An application of these new capabilities is made to a calculation of the Franck– Condon factors for photoionization of CF3 to CF. These calculations make use of a new, full- dimensional ab initio potential energy surface, which is also described he...
Published in Science
We present two quantum calculations of the infrared spectrum of protonated methane (CH 5+) using full-dimensional, ab initio–based potential energy and dipole moment surfaces. The calculated spectra compare well with a low-resolution experimental spectrum except below 1000 cm–1, where the experimental spectrum shows no absorption. The present calcu...
Published in arXiv preprint astro-ph/0601062
We discuss the preliminary results of a survey of young (
Published in American Journal of Physical Chemistry
Published in Physics and Chemistry of the Earth
