Gas imperfections and thermodynamic excess properties of gaseous hydrogen fluoride

An improved intermolecular potential function for simulations of liquid hydrogen fluoride

“…The global minimum for the HF dimer from the TIPS potential has the donor Downloaded by [Nanyang Technological University] at 14:06 24 August 2015 hydrogen of the linear form bent 10 ° below the FF axis. The corresponding, maximum hydrogen bond strength (5-83 kcal mo1-1) is consistent with ab initio and experimental estimates [30][31][32][33], though there is considerable uncertainty in the true value as discussed previously [12 (b)]. In addition, the computed dipole moment for the optimal linear dimer (2.79 D) is close to the observed microwave result (2.99 D) [29].…”

“…This result is particularly gratifying in view of the poor performance of the earlier potential functions in this regard, as noted in the The experimental heats of vapourization to the ideal gas, AHv,p °, were obtained from the experimental data at 20°C [30] and from the experimental heat capacities for the liquid and ideal gas over the temperature range [36]. The intermolecular energy, E i, may be related to this quantity by (2) where AHva.…”

A one-parameter quantum cluster equilibrium approach

“…The enthalpy of vaporization is given in Table IV and is compared to experimental data. 36 experimental enthalpy of vaporization given in Table IV corresponds to the transition into the ideal gaseous state. This value is selected since this phase transition corresponds to the phase transition described with the QCE approach.…”

Spectral Intensity and Lineshape Measurements in the First Overtone Band of HF Using Tunable Diode Lasers

“…Strong hydrogen bonds between HF molecules cause gaseous HF to form polymers in the vapor phase at temperature below 80°C and to become highly associated and nonideal (1)(2)(3). Earlier work on the HF systems association and thermodynamic properties have been reviewed thoroughly (4). The simple molecular structure also makes HF suitable for theoretical modeling of interactions and polymer structures (5)(6)(7)(8).…”