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Can I read Ab Initio Dynamics Simulation of Laser-induced Photodissociation of Phenol on EtoBox?
Ab Initio Dynamics Simulation of Laser-induced Photodissociation of Phenol by Xiaojuan Li; Xinlu Cheng; Hong Zhang is a Chemistry article available to read on EtoBox.
What is Ab Initio Dynamics Simulation of Laser-induced Photodissociation of Phenol about?
We theoretically investigated the photodissociation dynamics of phenol molecules steered by a sequence of temporally shaped femtosecond laser pulses with high intensity and ultrashort duration, via the real-time Time-Dependent Density Functional Theory (rt-TDDFT) combined with a Molecular Dynamics (MD) simulation. The principal findings of this research are that the phenol photodissociation can take place in 50 fs; the bonds broke sequentially; the degree of phenol molecular dissociation has a strong linear correlation with the intensity. For an incident laser being 800 nm-40 fs (wavelength-pulse duration), the threshold intensity is 7 × 10 W cm and the products are hydrogen from OH1 (phenolic hydroxyl group) and CHO-fragments. More fragments will be found at stronger intensity, shorter wavelengths, and longer pulse duration. More accurately, we estimated the critical values of bond cleavage of an isolated phenol molecule are 1.779 Å for O-H1 and 2.184 Å for C-Hs via Electron localization function (ELF) analysis. The photodissociation of the phenol molecule was triggered via the excitation of electrons and the dissociation process of phenol here is in good agreement with the charac
Who reads Ab Initio Dynamics Simulation of Laser-induced Photodissociation of Phenol?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Xiaojuan Li; Xinlu Cheng; Hong Zhang
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2021
- Language
- EN
- Field
- Chemistry (Physical Sciences)