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Symmetry
Special Issues
Symmetry/Asymmetry in Molecular Dynamics: Latest Advances and Prospects
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Symmetry/Asymmetry in Molecular Dynamics: Latest Advances and Prospects

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (29 February 2024) | Viewed by 2957

Special Issue Editors

Prof. Dr. Jun Li

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Interests: molecular reaction dynamics
Dr. Hongwei Song

E-Mail Website
Guest Editor
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China
Interests: molecular reaction dynamics

Special Issue Information

Dear Colleagues,

Molecular dynamics is an important tool that has wide applications in diverse fields, including chemistry, physics, materials, biology, etc. Kinetics, dynamics, mechanisms, spectroscopies, and many other fundamentally important and useful properties have been extensively studied by molecular dynamics simulations within the framework of (quasi-)classical, quantum mechanics, or related theories. In either case, a reliable potential energy surface or force field is a prerequisite. Two factors, the accuracy of the potential energy surface or the force field and the treatment of the atomic motions, determine the quality of the theoretical predictions, which can be tested by various advanced experimental techniques.

The aim of this new Special Issue of Symmetry is to present the latest advances and prospects of all molecular dynamic topics, such as kinetics, dynamics, mechanisms, spectroscopies, etc., in the fields of chemistry, physics, materials, biology, energies, environments, interstellar medium, and so on, with special emphasis on the involved symmetry/asymmetry issues. I sincerely invite you to submit your contributions in the form of short communications, original research papers, mini-reviews, reviews, technical notes, or highlights to this Special Issue.

Potential topics include but are not limited to:

  • Molecular symmetry;
  • Reaction symmetry;
  • Kinetics;
  • Dynamics;
  • Mechanism;
  • Spectra;
  • Stereodynamics;
  • Group theory;
  • Trajectory;
  • Quantum dynamics;
  • Energy transfer.

Prof. Dr. Jun Li
Dr. Hongwei Song
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Symmetry is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • molecular symmetry
  • reaction symmetry
  • kinetics
  • dynamics
  • mechanism
  • spectra
  • stereodynamics
  • group theory
  • trajectory
  • quantum dynamics
  • energy transfer

Published Papers (2 papers)

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Research

15 pages, 2510 KiB  
Article
Quasi-Classical Trajectory Dynamics Study of the Reaction OH + H2S→H2O + SH and Its Isotopic Variants: Comparison with Experiment
by Zhao Tu, Jiaqi Li, Yan Wang and Hongwei Song
Symmetry 2023, 15(2), 256; https://doi.org/10.3390/sym15020256 - 17 Jan 2023
Viewed by 1103
Abstract
The hydrogen abstraction reaction OH + H2S→H2O + SH plays an important role in acid rain formation, air pollution and climate change. In this work, the product energy disposals of the reaction and its isotopic variants OD + H [...] Read more.
The hydrogen abstraction reaction OH + H2S→H2O + SH plays an important role in acid rain formation, air pollution and climate change. In this work, the product energy disposals of the reaction and its isotopic variants OD + H2S and OD + D2S are calculated on a new ab-initio-based ground electronic state potential energy surface (PES) using the quasi-classical trajectory method. The PES is developed by fitting a total of 72,113 points calculated at the level of UCCSD(T)-F12a/aug-cc-pVTZ and using the fundamental invariant-neural network method, resulting in a total RMSE of 4.14 meV. The product H2O formed in the OH + H2S reaction at 298 K is found to be largely populated in the first overtone states of its symmetric and asymmetric stretching modes, while the vibrational distributions of the products HOD and D2O in the isotopically substituted reactions are visibly different. The computed product vibrational state distributions agree reasonably well with experimental results and are rationalized by the sudden vector projection model. Full article
(This article belongs to the Special Issue Symmetry/Asymmetry in Molecular Dynamics: Latest Advances and Prospects)
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14 pages, 5894 KiB  
Article
Multiple Pathways for Dissociative Adsorption of SiCl4 on the Si(100)-c(4×2) Surface
by Jianxun Zhang, Quan Zhu and Jun Li
Symmetry 2023, 15(1), 213; https://doi.org/10.3390/sym15010213 - 11 Jan 2023
Viewed by 1413
Abstract
The adsorption of silicon tetrachloride (STC, SiCl4) on the silicon surface is a crucial process in polysilicon manufacture. However, the underlying mechanism for the adsorption remains highly uncertain. Here, new dissociative adsorption (DA) reaction pathways involving a flip of a silicon [...] Read more.
The adsorption of silicon tetrachloride (STC, SiCl4) on the silicon surface is a crucial process in polysilicon manufacture. However, the underlying mechanism for the adsorption remains highly uncertain. Here, new dissociative adsorption (DA) reaction pathways involving a flip of a silicon dimer in the first layer and considering physisorption are identified. Different DA patterns, inter-row (IR), inter-dimer (ID), and on-dimer (OD), are confirmed by the density functional theory (DFT) calculations at the PBE-D3(BJ)/TZVP-MOLOPT-GTH level. The stable structures for all minima are searched by global optimization through the artificial bee colony (ABC) algorithm. Findings reveal that the parent molecules dissociate first by breaking one Si-Cl bond, following which the resulting SiCl3 and Cl fragments are attached to adjacent Si-atom sites. Moreover, dimer flipping significantly reduces the energy barrier for chemisorption, mainly due to the change in electronic structure that enhances the interaction of the site with the SiCl3 radical. Physisorption may also be accompanied by dimer flipping to form a stable adsorption structure. Full article
(This article belongs to the Special Issue Symmetry/Asymmetry in Molecular Dynamics: Latest Advances and Prospects)
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