Intramolecular bond critical points

Figure 1.2.3 shows similar graphs for the water dimer, where it is clearly seen that only one intermolecular bond critical point exists, corresponding to a H O bond. In this figure one can also see two O-H intramolecular bond critical points, whose features are not fully shown due to the contours selected (those for the water molecule on the right side are not seen due to the out-of plane position of its two O-H bonds). As shown in Table 1.2.1, the intramolecular and intermolecular bond critical points differ in their properties (only one intramolecular bond is shown in Table 1.2.1, as all four bonds of this type have similar features). These data allow a... 

Table 1.2.1 Characteristic parameters of the intermolecular (0--H) and intramolecular (O-H) bond critical points found in the water dimer of Fig. 1.2.3. All values are given in atomic units.

The first step is the same as that of the RD algorithm. First the nonbonded forces F are computed. The result is summed into both fa and ff Next, each processor computes a fraction NjP of the bonded interactions. A critical point here is that in a preprocessing step of the run, we should guarantee that each processor knows all the atom positions needed for the bonded (intramolecular) interactions. This step again scales as NjP. 

Tognetti V, Joubeit L (2013) On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms. Chem Phys Lett 579 122-125... 

It should be noted fliat intermolecular nucleatitm could coexist with intramolecular nucleation. Intermolecular nucleation is often observed with short chains, rigid chains, polymerizing chains, or when chains are stretched. Recently, upon stretching network polymers, the transition from intramolecular nucleation to intermolecular nucleation was observed in Monte Carlo simulations (Nie et al. 2013). By analyzing the probability of adjacent chain-folding of those newly formed crystallites with a size between 50 to 200 parallel packed bonds at each step of stretching, an obvious reduction was observed in its evolution curve under each temperature as shown in Fig. 4.20a. The corresponding critical strain was considered to be the transition point under which intramolecular nucleation is the favorite and above which intermolecular nucleation becomes the dominant. 

---