NDLI: Communication-theory perspective on valence-bond theory

Content Provider	Springer Nature Link
Author	Nalewajski, Roman F.
Copyright Year	2008
Abstract	The information-theoretic (IT) approach to the electronic structure of molecules, called the Communication Theory of the chemical bond, is used to explore the entropy/information “bond-orders” of the system Valence-Bond (VB) structures, and their covalent/ionic composition. The molecular communication channel in atomic resolution is interpreted as the ensemble-average of the elementary information networks corresponding to the system elementary VB structures, with the probability-weights generated by the coefficients of the familiar VB expansion of the system wave-function. The elementary probability-scattering networks corresponding to a single ionic and covalent bonds of the system constituent diatomic fragments, to be used to construct the communication systems of any VB structure, are identified and their entropy/information descriptors are summarized. The overall bond multiplicities of VB structures are generated using the relevant grouping rules for the entropy/information quantities and the molecular IT bond-order and its covalent/ionic components are obtained as the ensemble averages of the corresponding descriptors of individual VB structures. Illustrative applications to the hydrogen molecule and π-bonds in allyl, butadiene and benzene are reported and discussed. Equating the VB-ensemble average quantities for these π-electron systems with those resulting from the Hückel Molecular Orbital (MO) theory then allows one to extract the VB relative covalency and ionicity measures for all chemical bonds in the molecule. The simple MO and VB descriptions of the hydrogen molecule are compared and the role of a strong overlap between the VB structures is investigated in a more detail. Finally, the entropy/information descriptors of the information distribution in the resultant promolecule → Atoms-in-H$_{2}$ channel resulting from the sequential information cascade consisting of the promolecular and VB probability propagation stages is examined to determine the dependence of the flow of information on the adopted reference system.
Starting Page	709
Ending Page	724
Page Count	16
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	45
Issue Number	3
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2008-05-28
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Bond indices Chemical bonding Communication theory Covalent/ionic components Elementary information systems Hydrogen molecule Information theory Molecular communication systems Pi-electron systems Theory of chemical bonds Valence-bond theory Math. Applications in Chemistry Theoretical and Computational Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Manifestations of Pauli exclusion principle in communication-theory of the chemical bond

Chemical bonds through probability scattering: Information channels for intermediate-orbital stages

Entropic descriptors of the chemical bond in H$_{2}$: local resolution of stockholder atoms

Chemical bonds from through-bridge orbital communications in prototype molecular systems

Through-space and through-bridge components of chemical bonds

Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition

Information-theoretic multiplicities of chemical bond in Shull’s model of H$_{2}$

On molecular similarity in communication theory of the chemical bond

Entropy/information bond indices of molecular fragments

Communication-theory perspective on valence-bond theory

Similar Documents

Manifestations of Pauli exclusion principle in communication-theory of the chemical bond

Chemical bonds through probability scattering: Information channels for intermediate-orbital stages

Entropic descriptors of the chemical bond in H$_{2}$: local resolution of stockholder atoms

Chemical bonds from through-bridge orbital communications in prototype molecular systems

Through-space and through-bridge components of chemical bonds

Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition

Information-theoretic multiplicities of chemical bond in Shull’s model of H$_{2}$

On molecular similarity in communication theory of the chemical bond

Entropy/information bond indices of molecular fragments

Communication-theory perspective on valence-bond theory