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DFT potentials from a chemical perspective:from a chemical perspective: Anatomy of electron (de)localization in molecules and crystalsстатья
- Авторы: Levina Elena O., Tsirelson Vladimir G.
- Журнал: Journal of Computational Chemistry
- Том: 44
- Год издания: 2023
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 1817
- Последняя страница: 1835
- DOI: 10.1002/jcc.27131
- Аннотация: We introduce a fermionic potential, vf , as a comprehensive measure of electron (de)localization in atomic-molecular systems. Unlike other common descriptors as ELF,LOL, etc., it characterizes all physical effects responsible for (de)localization of electrons,namely: an exchange hole depth, its tendency to change, a sensitivity of anexchange correlation hidden in a pair density and kinetic potential to local variationsin electron density. Wells in the vf distribution correspond to the domains of maximumelectron localization, while the potential's barriers prevent delocalization ofelectrons through them. It also estimates bond orders and successfully reveals theimpact of chemical modifications or environmental effects on the delocalization ofelectrons in molecules and crystals. The vf components provide a unique opportunityto compare the influence of the mentioned physical effects on electron (de)localization.This merges physical and chemical views of electron delocalization using functionsappearing in density functional theory.
- Добавил в систему: Цирельсон Владимир Григорьевич