Charge transfer in ultrafast isomerization of acetylene ions
نویسندگان
چکیده
First-principle calculations are employed to investigate the ultrafast isomerization of acetylene cation and dication. We use time-dependent density functional theory together with Ehrenfest dynamics track coupled electron-nuclear dynamics. For both dication, we observe nonadiabatic behaviors during isomerization. find that charge transfer not only alters electronic structure through transitions, but also plays a key role in subsequent hydrogen migration. show transitions affect structural modification excited potential energy surface, facilitate creation channel increased negative facilitates proton movement. cation, timescale for $66\ifmmode\pm\else\textpm\fi{}4$ fs, which is consistent previous pump-probe experiments on-the-fly calculations. occur before identify similar proton. Moreover, formation vinylidene-like structures always accompanied by characteristic separation on carbon skeleton. These heuristics will be useful identifying tautomers motivating charge-transfer detection methods future experiments.
منابع مشابه
Ultrafast charge transfer processes in solution
Charge transfer reactions in solution are of fundamental importance in many areas of chemistry and biology. As commonly accepted, electron transfer reaction is regarded as the simplest chemical reaction because of the absence of bond-breaking and bondforming processes. It plays a key role in biocatalysis and in photosynthesis. On the other hand, neutralisation reactions between Brønsted acids a...
متن کاملUltrafast charge transfer and atomic orbital polarization.
The role of orbital polarization for ultrafast charge transfer between an atomic adsorbate and a substrate is explored. Core hole clock spectroscopy with linearly polarized x-ray radiation allows to selectively excite adsorbate resonance states with defined spatial orientation relative to the substrate surface. For c(4 x 2)S/Ru(0001) the charge transfer times between the sulfur 2s(-1)3p*+1 anti...
متن کاملUltrafast investigation of photoinduced charge transfer in aminoanthraquinone pharmaceutical product
We investigated the mechanism of intramolecular charge transfer and the following radiationless dynamics of the excited states of 1-aminoanthraquinone using steady state and time-resolved absorption spectroscopy combined with quantum chemical calculations. Following photoexcitation with 460 nm, conformational relaxation via twisting of the amino group, charge transfer and the intersystem crossi...
متن کاملUltrafast charge transfer in atomically thin MoS₂/WS₂ heterostructures.
Van der Waals heterostructures have recently emerged as a new class of materials, where quantum coupling between stacked atomically thin two-dimensional layers, including graphene, hexagonal-boron nitride and transition-metal dichalcogenides (MX2), give rise to fascinating new phenomena. MX2 heterostructures are particularly exciting for novel optoelectronic and photovoltaic applications, becau...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physreva.106.033111