Energy in condensed phases

The tenn represents an externally applied potential field or the effects of the container walls it is usually dropped for fiilly periodic simulations of bulk systems. Also, it is usual to neglect v - and higher tenns (which m reality might be of order 10% of the total energy in condensed phases) and concentrate on For brevity henceforth we will just call this v(r). There is an extensive literature on the way these potentials are detennined experimentally, or modelled... 

A liquid does not have a fixed shape, so the surface area of a liquid can be easily changed. (The surface area of solids can also be changed by processes such as grinding. However, this requires a considerable amount of energy.) In condensed phases, molecules on the surface have a different environment from molecules in the bulk therefore, a measure of the surface area is necessary to completely define the state of the system. In Chapter 11, we will discuss surface effect in liquids by use of the surface tension, y, which is the extra energy per unit... 

Because of the time-consuming nature of full dynamical (or Monte Carlo) treatments of the thermodynamic properties of molecules as large as proteins, simplified approaches have been used to obtain approximate results. In what follows, a series of methods is described in increasing order of sophistication. The first section treats classical vacuum calculations, which are concerned with the evaluation of the system energy. Next, methods that take into account internal flexibility and harmonic fluctuations are outlined. Finally, techniques for calculating the free energies in condensed phases are presented. 

UV-VISIBLE ABSORPTION AND EMISSION ENERGIES IN CONDENSED PHASE BY PCM/TD-DFT METHODS... 

Improta, R. (2011) Uv-visible absorption and emission energies in condensed phase by pem/td-dft methods, in Computational Strategies for Spectroscopy, From Small Molecules to Nano Systems (ed. V. Barone), John Wiley Sons, Inc., pp. 37 -75. 

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