Nalewajski Roman F
Department of Theoretical Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Cracow, Poland.
Entropy (Basel). 2020 Jul 7;22(7):749. doi: 10.3390/e22070749.
The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and interacting subsystems in the model donor-acceptor reactive system are compared and configurations of the mutually-closed and -open equidensity orbitals are tackled. The density matrices for subsystems in reactive complexes are used to describe the entangled molecular fragments and electron communications in donor-acceptor systems which determine the entropic multiplicity and composition of chemical bonds between reactants.
重新审视了分子态的经典（模量/概率）和非经典（相位/电流）分量，并总结了它们的信息贡献。讨论了态和信息的连续性关系，并强调了所得梯度信息源的非经典特征。比较了模型供体-受体反应体系中无相互作用和有相互作用子系统的状态，并探讨了相互封闭和开放等密度轨道的构型。反应复合物中各子系统的密度矩阵用于描述供体-受体系统中纠缠的分子片段和电子通信，这些决定了反应物之间化学键的熵多重性和组成。
