Potential energy parameters

A theoretical basis for the law of corresponding states can be demonstrated for substances with the same intemiolecular potential energy fimction but with different parameters for each substance. Conversely, the experimental verification of the law implies that the underlying intemiolecular potentials are essentially similar in fomi and can be transfomied from substance to substance by scaling the potential energy parameters. The potentials are then said to be confomial. There are two main assumptions in the derivation ... 

LSTH potential energy parameters non-adiabatic coupling, quasiclassical trajectory (QCT) calculation ... 

Short Table of Intermolecular Potential-Energy Parameters... 

Nm(Eo,V) and nm be, respectively, the potential-energy histogram and the total number of samples obtained for the mth parameter set Am. The WHAM equations that yield the canonical probability distribution Pt, Eq,V) = n(Eo, V) exp(—/3E ) with any potential-energy parameter value A at any temperature T = l/k-Qp are then given by [80]... 

Elastic scattering is being used to give potential energy parameters of simple systems. 

The thermodynamic functions of the solubilities of many gases in molecular liquids at room temperature have been tabulated [22]. The enthalpy of sorption is negative (exothermic) if the sorption energy exceeds the energy needed to make a hole of molecular size in the polymer or molecular liquid, and positive (endothermic) otherwise. In rough empirical correlations [21], S and AHS are usually related to the boiling temperature, critical temperature, or Lennard-Jones 6-12 potential energy parameter of the gas molecule. AHS can also be modeled atomistically [23-25], and by statistical thermodynamic equation-of-state theories (Section 3.E and Ref. [26]). 

Al-Matar AK, Rockstraw D (2004) A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters. J Comput Chem 25 660-668... 

Table 1. Potential energy parameters for the collapsed atom model [Eqs. (i-S])...

Zhen, S., Davies, G. J. (1983). Calculation of the Lennard-Jones n-m potential energy parameters for metals. Phys. Status Solidi A 78,595-605. 

Using this "sparse but strong collision formulation, Skinner and Wolynes (1978) were able to evaluate the first terms in the resolvent expansion of Eq. (69) (for a single square well, the entire series can be summed), and thereby calculate reaction rates as a function of y and a few potential energy parameters. Their most important conclusion is that impacts near the barrier maximum give a rate significantly lower than that predicted by TS, i.e., reverse crossing is an important effect in condensed systems. 

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