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Ab initio potential energy and dipole moment surfaces of (H2O) 2

Xinchuan Huang Braams, Bastiaan J Bowman, Joel M

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 ...

Hyperspectral imaging of sulfate evaporate deposits in Western Australia and on Mars

Adrian Brown Cudahy, Thomas J

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...

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors...

Bowman, Joel M Xinchuan Huang Harding, Lawrence B Carter, Stuart

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...

Quantum deconstruction of the infrared spectrum of CH5+

Xinchuan Huang Mccoy, Anne B Bowman, Joel M Johnson, Lindsay M Savage, Chandra Dong, Feng Nesbitt, David J

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...

A Survey of Close, Young Stars with the Simultaneous Differential Imager (SDI) at the VLT and MMT

Biller, Beth A Close, Laird M Masciadri, Elena Lenzen, Rainer Brandner, Wolfgang Mccarthy, Donald Henning, Thomas Eric Nielsen Hartung, Markus

Published in arXiv preprint astro-ph/0601062

We discuss the preliminary results of a survey of young (

SonATA Zero: A Prototype All-software SETI Detector

Gerry Harp Kilsdonk, T Jordan, J

The peptide-catalyzed stereospecific synthesis of tetroses: A possible model for prebiotic molecular evolution

Arthur Weber Pizzarello, Sandra

Ab initio potential energy and dipole moment surfaces of (H2O)

Xinchuan Huang Braams, B J Bowman, J M

Published in American Journal of Physical Chemistry

MR PRISM - A spectral analysis tool for the PRISM

Adrian Brown Storrie-Lombardi, M

Current and surface potential induced by stress-activated positive holes in igneous rocks

Takeuchi, Akihiro Lau, Bobby W S Friedemann Freund

Published in Physics and Chemistry of the Earth

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