Root-mean-square bond-length fluctuations

Figure 2.9 Root-mean-square bond-length fluctuations 5 as a function of the total energy. The full and open symbols correspond to trajectories initialized from the and C2v, structures of the isomers I and II, III, respectively, of Li9 drawn with symmetry labels and energy sequence in eV [39]...

In previous work on Van der Waals clusters, it was established that the behaviour of a parameter characterizing the relative root mean square bond length fluctuations,... 

Fig. 4. Averaged relative root mean square bond length fluctuations for the Ar-Ar and Ar-SF distances for certain SF -(Ax) clusters. The shaded band identifies the 8 values chosen to define the Lindemann criterion for melting.

Fig. 1.8 (a) Log-log plot of the reduced mean square gyration radius, / g(0))/(.Rg(O)). vs. rescaled chain lenrth N - l)((/>f ) where f is the root mean-square bond length, and the theoretical value for the exponent i/(i/ = 0.59) is used. All data refer to a bead-spring model with stiff repulsive Lennard-Jones interaction, as described in Section 1.2.1 (Eq. [1.7]). (b) Same as (a) but for the bond fluctuation model. In both (a) and (b) the straight line indicates the asymptotic slope of the crossover scaling function, resulting from eq. (1.15). (From Gerroff et al.)... 

Bond Lengths and Their Root Mean Square Fluctuations for the Decaniobate Ion in Figure 4 as Predicted From Molecular Dynamics Calculations... 

In this section the results obtained from AIMD-B-LYP simulations by energizing three isomers of Li9" clusters will be analyzed [39]. For this purpose three types of quantities will be used. One of them is the root-mean-square (RMS) bond-length fluctuation 8 [25], which is calculated at the end of trajectories. A sharp increase of the 8 value is known as the Lindemann criterion for bulk melting, while in the context of finite-size clusters it can be taken as an indication of transition from solid-like to liquid-like state. We find it particularly instructive to analyze the trajectories in terms of atomic equivalence indexes ,... 

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