Basin enumeration function

Here A and B are positive constants, expected to depend on which of frei or r] is involved, and. Vconf is the molar configurational entropy to be obtained from calorimetric measurements for crystal, liquid, and glass, i conf is a measure of the landscape s ruggedness and is related to the basin enumeration function introduced in Section II,... 

The basin enumeration function o () can be obtained from experimental thermodynamic data. Because experiments are commonly done at constant pressure, Eqs. (13), (15), (16), and (50) must be recast in terms of the isobaric. 

Figure 13 shows the isobaric basin enumeration functions for 1-propanol and 3-methylpentane, at various pressures in the range 0-2 kbar. Figure 14 shows the corresponding excitation profiles. Figure 15 illustrates schematically the sahent characteristics of the isobaric basin enumeration function. 

Fig. 13. Isobaric basin enumeration functions for 1-propanol (a) and 3-methylpentane (b) at different pressures. The x axis gives the difference between inherent structure and crystalline potential enthalpies. Calculations performed according to Eqs. (55) and (56), using the experimental heat capacity data of Takahara et al. (1994). (From Lewis, 2000.)...

Fig. 15. Schematic isobaric basin enumeration function. Also shown is the graphical construction that yields a and Ai/r at each temperature. See also Eqs. (50) and (57). (From Lewis, 2000.)...

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