H-bond topology

Using expressions like Eqs. (1-2) we can generate a complete set of invariant functions to parameterize the dependence of energy on H-bond topology in the following form. 

Fig. 2.2 An example of a framework and a complete cluster with one of the possible H-bond topologies for a (H20)26 cluster. Two internal molecules are shown in blue...

Fig. 2.4 An example of an unrealistic monomer angle in one of the H-bond topologies cluster...

Kazimirski and Buch [49] foresaw and Takeuchi [51 ] refined a different approximate but fast H-bond topology optimization which can be used as part of a global minimum search. We now describe our version of this method which we call the short topology-altering optimization . 

Fig. 2.7 Examples of a H-bond topology-altering operation applied to left) a ring and (right) to a chain of water molecules...

Fig. 2.8 A split-chain, H-bond topology-altering operation. In this example, the split is between the second and third waters...

Results in conformational change Results in basic amine Figure 12.12 Illustrative scheme to probe H-bond topology and electronics. 

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