Quantum-connectivity

The generalized Prony analysis can extract a great variety of information from the ENDyne dynamics, such as the vibrational energy vib arrd the frequency for each normal mode. The classical quantum connection is then made via coherent states, such that, say, each nomral vibrational mode is represented by an evolving state... 

D. J. Klein, in Valence Bond Theory, D. L. Cooper, Ed., Elsevier, Amsterdam, The Netherlands, 2002, pp. 447-502. Resonating Valence Bond Theories for Carbon ir-Networks and Classical/Quantum Connections. 

Resonating Valence-Bond theories for carbon -networks and classical/quantum connections... 

Estrada, E., Delgado, E.J., Alderete, J.B. and Jana, G.A. (2006) Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. /. Comput. Chem., 25, 1787-1796. 

When is about non-first neighbor but still high levels, i.e., tm-n -n >1 and j, 2 1, so that j = n A/t wegetthe classical-quantum connection as ... 

Then, we introduce several new definitions of vertex degree in the context of quantum-connectivity. The first is defined as the sum of bond orders of all bonds that are incident with the corresponding vertex [52] ... 

Quantum-connectivity indices are finally calculated by an expression analogous to that of the connectivity indices but using weighted vertex degrees instead of simple vertex degrees [52, 53] ... 

The bond quantum-connectivity indices based on weighted molecular graphs, are calculated in a similar way to that of their topological analogues [59, 60], They are defined as follows [54] ... 

We have used quantum-connectivity indices to model the solubility of a set of organic compounds of environmental relevance. This dataset is formed... 

Fig. 1. Plot of the experimental versus predicted values of aqueous solubility of environmentally relevant organic compounds according to the model developed nsing quantum-connectivity indices.

Fig. 2. Contribution of the aromatic rings of two polycylic aromatic hydrocarbons (PAHs) to the quantum-connectivity index CRg(p) (left) and to aqueous solubility expressed as InC ) (right). The compound at the top is benzo[a]pyrene and the one at the bottom is benz[a]anthracene.

Klein, D. J. Resonating Valence-Bond Theories for Carbon jr-Networks and Classicle/Quantum Connections. In Valence Bond Theory, Cooper, D. L., Ed. Theoretical and Computational Chemistry 10 Elsevier Amsterdam, 2002 pp 447-502. 

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