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Information channels from SCFMOcalculations using different basis sets
and their entropic bond descriptors are compared within the orbital communication
theory. In this information-theoretic (IT) treatment of communications between basis
functions the overall covalency and ionicity bond components reflect the average communication
noise and information flow, respectively, in the resolution level specified by
the adopted set of basis functions. The basis-set dependence of the orbital conditional
probabilities and their entropic descriptors of the information covalency/ionicity content
is explored. Compared to theminimum set χ of the occupied atomic orbitals of the
separated constituent atoms, the extended basis sets of Gaussian orbitals and/or their
formal contractions generally give rise to a higher IT-covalency and lower IT-ionicity
descriptors of the system chemical bonds. In the augmented set case, χaug. = (χ,ψ),
containing the polarization function complement ψ of χ, the use of only χ → χ
communications is advocated in a semi-quantitative chemical interpretation of the IT
bond indices. The maximum-overlap criterion is used to transform the general (orthonormal)
extended basis ξ to its semi-augmented form χ aug. =
ξ = ( χ ,
ψ), in which
χ
≈ χ and
ψ ≈ ψ,which facilitates the near minimum basis set interpretation of bond
descriptors and extraction of communications involving the polarization functions
ψ.
A similar transformation using the minimum information distance criterion can be
słowa kluczowe w j. angielskim:
basis set dependence, bond covalency/ionicity, chemical bond multiplicities, entropic bond descriptors, information theory, maximum overlap criterion, minimum information distance rule, molecular information channels, orbital communication theory
wydział: instytut / zakład / katedra:
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego, Wydział Chemii : Zakład Metod Obliczeniowych Chemii