NDLI: On the implicit bond-dependency origins of bridge interactions

Content Provider	Springer Nature Link
Author	Nalewajski, Roman F. Gurdek, Piotr
Copyright Year	2011
Abstract	The indirect (through-bridge) components of chemical interactions between atomic orbitals (AO) are shown to originate from the indirect dependencies between AO due to the orbital intermediaries in the bond system of the molecule. They are expressed in terms of the bridge-coupling elements of the density matrix via the chain rule transformation of the implicit derivatives between the indirectly bonded AO in the molecular bond system. The elements of the charge-and-bond-order (CBO) matrix are interpreted as the canonical derivatives between the AO-projections onto the bond subspace combining the occupied Molecular Orbitals (MO). The chain-rule manipulations are then used to express the scattering amplitudes via AO intermediaries in terms of the relevant elements of the CBO matrix. The squares of such amplitudes are related to the Wiberg-type indirect bond components, which complement the familiar direct Wiberg bond-order contributions. The interference implications of the probability scatterings via the multiple cascades involving all basis functions are examined. These probability propagations are shown to preserve the stationary conditional probabilities of the underlying molecular communication channel in AO resolution.
Starting Page	1226
Ending Page	1237
Page Count	12
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	49
Issue Number	7
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-04-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Bond orders Chemical interactions Direct/indirect bonds Information-theoretic bond multiplicities Interference of molecular communications Orbital Communication Theory Wiberg bond order Math. Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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