NDLI: Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond

Content Provider	Springer Nature Link
Author	Nalewajski, Roman F.
Copyright Year	2009
Abstract	The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems.
Starting Page	692
Ending Page	708
Page Count	17
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	47
Issue Number	2
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2009-09-16
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Bond descriptors Catalytic systems Chemical bond theory Entropy covalency Information ionicity Information theory Many-orbital probabilities Molecular information systems Orbital communications in molecules Math. Applications in Chemistry Theoretical and Computational Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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