Predictive thermodynamics for condensed phases

Predictive thermodynamics for condensed phases.

Thermodynamic information is central to assessment of the stability and reactivity of materials. However, because of both the demanding nature of experimental thermodynamics and the virtually unlimited number of conceivable compounds, experimental data is often unavailable or, for hypothetical materials, necessarily impossible to obtain. We describe simple procedures for thermodynamic predictio...

SMx Continuum Models for Condensed Phases

The SMx continuum models are designed to include condensed-phase effects in classical and quantum mechanical electronic structure calculations and can also be used for calculating geometries and vibrational frequencies in condensed phases. Originally developed for homogeneous liquid solutions, the SMx models have seen substantial application to more complicated condensed phases as well, e.g., t...

0 Thermodynamics of Bose - Condensed Atomic Hydrogen

We study the thermodynamics of the Bose-condensed atomic hydrogen confined in the Ioffe-Pritchard potential. Such a trapping potential, that models the magnetic trap used in recent experiments with hydrogen, is anharmonic and strongly anisotropic. We calculate the ground-state properties, the condensed and non-condensed fraction and the Bose-Einstein transition temperature. The thermodynamics o...

Conformations of Macromolecules in Condensed Phases

Evidence demonstrating that configurations of polymers in the amorphous state are unperturbed by intermolecular interactions with neighboring chains is reviewed, with particular emphasis on recent results of neutron scattering by mixtures of deuterated and protonated species. Extension of this technique to larger angles than those required for determination of the radius of gryration establishe...

Femtosecond Chemical Dynamics in Condensed Phases