W dniach od 2 kwietnia do 5 kwietnia 2024 r. prowadzone będą prace związane z wdrożeniem nowej wersji systemu Repozytorium UJ. Nie będzie możliwe wprowadzanie nowych informacji do repozytorium. Za utrudnienia przepraszamy.
The quantum-generalized Information Theory is applied to explore mole-
cular equilibrium states by using the resultant information content of electronic
states, determind by the classical (probability based) measures and their
non
-classical
(phase/current related) complements, in the extremum entropy/information princi-
ples.The“
vertical
”(probability-constrained)entropicrulesareinvestigatedwithinthe
familiar Levy and Harriman–Zumbach–Maschke constructions of Density Functional
Theory. A close parallelism between the vertical maximum-entropy and minimum-
energy principles in quantum mechanics and their thermodynamic analogs is empha-
sized and a relation between the probability and phase distributions in the “
horizontal
”
(probability-unconstrained)
phase
-equilibria is examined. These solutions are shown
to involve the spatial phase contribution related to the system electron density.The
complete specification of the equilibrium states of molecular/promolecular fragments,
including the subsystem density and the equilibrium phase of the system as a whole, is
advocatedandillustratedforbondedhydrogensinH
2
.Elementsofthe
non
-equilibrium
thermodynamic description of molecular systems are formulated. They recognize the
independent probability and phase state parameters, the associated currents, and their
contributions to the quantum entropy density and its current. The phase and entropy
continuity equations are explored and the local sources of these quantities are identi-
fied.
słowa kluczowe w j. angielskim:
bonded molecular fragments, information principles, classical/non-classical information terms, molecular equilibria, entropy/phase continuity, horizontal / vertical equilibria
wydział: instytut / zakład / katedra:
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego