Ground state energy with hydrogenated silicon

To make contact with atomic theories of the binding of interstitial hydrogen in silicon, and to extrapolate the solubility to lower temperatures, some thermodynamic analysis of these data is needed a convenient procedure is that of Johnson, etal. (1986). As we have seen in Section II. l,Eqs. (2) et seq., the equilibrium concentration of any interstitial species is determined by the concentration of possible sites for this species, the vibrational partition function for each occupied site, and the difference between the chemical potential p, of the hydrogen and the ground state energy E0 on this type of site. In equilibrium with external H2 gas, /x is accurately known from thermochemical tables for the latter. A convenient source is the... 

Here v and m denote the volume and mass of the molecule or atom, respectively. The r.h.s of Equation 32 denotes the ground-state energy of a quantum mechanical particle enclosed in a potential well (particle in a box problem [Martin and Leonard, 1970]). This condition is not satisfied for liquid helium and liquid hydrogen, while liquid neon is a borderline case. For the theoretical description of their thermophysical properties, application of the Maxwell-Boltzmann statistics sometimes does not suffice. Another assumption states that the internal degrees of freedom of the molecules or atoms are the same in the gas phase and in the liquid phase. In other words, it is assumed that the molecules can rotate and vibrate freely in the liquid phase, too. Molecular rotation may be hindered in the case of long-chain hydrocarbons or silicone fluids with side groups but also for small, nonspherical molecules such as N2,02, CS2, and others, rotation around two axes is restricted due to steric hindrance. Polar molecules exhibit restricted rotation due to the effect of dipolar orientation. 

---