AI Article Synopsis
- Nonadiabatic processes are crucial for understanding chemical reactions at specific energy levels, particularly near conical intersections of potential energy surfaces.
- The study focuses on the dynamics of the nonadiabatic reaction between H and NaD at low temperatures, utilizing a quantum wave packet method with an improved grid system.
- Results indicate that product formation is influenced by stereodynamics, with different collision orientations impacting the reaction paths; resonance-mediated mechanisms dominate at collision energies below 20 cm.
Article Abstract
Nonadiabatic processes play an important role at energies near or higher than conical intersection of adiabatic potential energy surfaces in chemical reactions. In this work, dynamics of the nonadiabatic H + NaD reaction at low temperatures are studied by using the quantum wave packet method based on an improved L-shaped grid. The nonadiabatic H + NaD reaction has two exothermic reaction channels: Na(3s) + HD and Na(3p) + HD; the latter can only occur nonadiabatic transition. The dynamics results show that the product branching of the H + NaD reaction at collision energies ranging from 20 to 80 cm is controlled by stereodynamics. The Na(3s) and Na(3p) reaction channels occur through collinear collision and side-on collision, respectively. When the collision energy is lower than 20 cm, the resonance-mediated reaction mechanism is dominant in both the Na(3s) and Na(3p) reaction channels.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.2c00114 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Theoretical Insights on the Excited State Deactivation Mechanism in Protonated Adenosine.
J Phys Chem A
December 2024
Department of Chemistry, University of Isfahan, 81746-73441 Isfahan, Iran.
We present herein our computational exploration of the conformational landscape and photophysical properties of protonated adenosine (AdoH). Several different protonated isomers and conformers have been considered and their relevant photophysical properties have been addressed. From our quantum computational results, an S/S conical intersection (CI) has been located for all considered conformers, providing a significant route for the ultrafast deactivation mechanism of the S excited state of AdoH.
View Article and Find Full Text PDFA Multipronged Bioengineering, Spectroscopic and Theoretical Approach in Unravelling the Excited-State Dynamics of the Archetype Mycosporine Amino Acid.
J Phys Chem Lett
July 2024
School of Chemistry, University of Birmingham, Edgbaston B15 2TT, United Kingdom.
Mycosporine glycine (MyG) was produced by the fermentation of a purposely engineered bacterial strain and isolated from this sustainable source. The ultrafast spectroscopy of MyG was then investigated in its native, zwitterionic form (MyG), via femtosecond transient electronic absorption spectroscopy. Complementary nonadiabatic (NAD) simulations suggest that, upon photoexcitation to the lowest excited singlet state (S), MyG undergoes efficient nonradiative decay to repopulate the electronic ground state (S).
View Article and Find Full Text PDFSub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state.
Nat Commun
June 2024
Dipartimento di Chimica industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, 40136, Bologna, Italy.
Excitation energy transfer (EET) is a key photoinduced process in biological chromophoric assemblies. Here we investigate the factors which can drive EET into efficient ultrafast sub-ps regimes. We demonstrate how a coherent transport of electronic population could facilitate this in water solvated NADH coenzyme and uncover the role of an intermediate dark charge-transfer state.
View Article and Find Full Text PDFStereodynamics-Controlled Product Branching in the Nonadiabatic H + NaD → Na(3s, 3p) + HD Reaction at Low Temperatures.
J Phys Chem A
April 2022
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, PR China.
Article Synopsis
- Nonadiabatic processes are crucial for understanding chemical reactions at specific energy levels, particularly near conical intersections of potential energy surfaces.
- The study focuses on the dynamics of the nonadiabatic reaction between H and NaD at low temperatures, utilizing a quantum wave packet method with an improved grid system.
- Results indicate that product formation is influenced by stereodynamics, with different collision orientations impacting the reaction paths; resonance-mediated mechanisms dominate at collision energies below 20 cm.
Dynamics study on the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction: insertion-abstraction mechanism.
Phys Chem Chem Phys
February 2020
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, P. R. China.
Time-dependent wave packet calculations are carried out for two reaction channels of the non-adiabatic Na(3p) + HD → NaH/NaD + D/H reaction. The potential well on the excited state potential energy surface makes the reaction preferable to proceed through the insertion reaction path. The dominance of the NaD + H reaction channel and product rotational state distributions are found to be in agreement with the characteristics of typical adiabatic insertion reactions.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!