The observation of an infrared spectrum of the H +3 molecular ion at its dissociation limit by Carrington and co-workers has presented a tremendous challenge to theory. To compute this spectrum it is necessary to model accurately the global potential energy surface of H +3 , vibrationally excited states at dissociation, rotational excitation, lifetimes of rotationally excited `shape’ resonances...

We present a free energy lattice Boltzmann approach to modelling the dynamics of liquid drops on chemically patterned substrates. We start by describing a choice of free energy that reproduces the bulk behaviour of a liquid-gas system together with the varying contact angles on surfaces with chemical patterning. After showing how the formulation of the free energy fits in to the framework of la...

Physical activity is defined as any bodily movement produced by skeletal muscles that results in energy expenditure. The benefits of physical activity for health maintenance have been well documented, especially in the prevention and management of chronic diseases. Therefore, accurate measurement of physical activity and energy expenditure is essential both for epidemiological studies and in th...

Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã− X̃ and B̃ − X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple tr...

The H, system has excited much mterest both theoretically [l] and experimentally [2]. In particular It has been used to study elastic, inelastic and reacttve scattermg. The H3 molecule has been observed in an excited Rydberg state [3], a Bndtng confirmed by ab initio calculation [4,5], but as yet we know of no experimental evidence for it in its electronrc ground state. The ground-state potenti...

We examine a diffusive, incompressible three component mixing system with symmetric, degenerate equilibrium values of the free energy. To the best of our knowledge, this presents the first example of a realization of a phase ordering system with a conserved two component vector order parameter. We present and discuss the dynamics of our system in one, two, and three dimensional systems using th...

Dept. Construccions arquitectòniques II, Universitat Politècnica de Catalunya, Barcelona, Spain, Phone: 34-934016296, e-mail: [email protected], [email protected] GREA Innovació Concurrent, Edifici CREA, University of Lleida, Lleida, Spain, Phone: 34-973003576, Fax: 34-973003575, e-mail: [email protected] Department of Materials Science & Metallurgical Engineering, University of Bar...