Literature DB >> 26980305

Recent Advances in Quantum Dynamics of Bimolecular Reactions.

Dong H Zhang1,2, Hua Guo3.   

Abstract

In this review, we survey the latest advances in theoretical understanding of bimolecular reaction dynamics in the past decade. The remarkable recent progress in this field has been driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms. Quantum mechanical characterization of bimolecular reactions continues to uncover interesting dynamical phenomena in atom-diatom reactions and beyond, reaching an unprecedented level of sophistication. In tandem with experimental explorations, these theoretical developments have greatly advanced our understanding of key issues in reaction dynamics, such as microscopic reaction mechanisms, mode specificity, product energy disposal, influence of reactive resonances, and nonadiabatic effects.

Keywords:  differential cross sections; mode specificity; neural networks; nonadiabatic effects; permutation invariant polynomials; potential-energy surface; product energy disposal; reactive scattering; resonances

Year:  2016        PMID: 26980305     DOI: 10.1146/annurev-physchem-040215-112016

Source DB:  PubMed          Journal:  Annu Rev Phys Chem        ISSN: 0066-426X            Impact factor:   12.703


  6 in total

1.  Reaction dynamics: The view from a transition state.

Authors:  Robert E Continetti
Journal:  Nat Chem       Date:  2017-09-22       Impact factor: 24.427

2.  Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.

Authors:  Fang Liu; Likai Du; Dongju Zhang; Jun Gao
Journal:  Sci Rep       Date:  2017-08-18       Impact factor: 4.379

3.  Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism.

Authors:  Zhiqiang Zhao; Zhaojun Zhang; Shu Liu; Dong H Zhang
Journal:  Nat Commun       Date:  2017-02-22       Impact factor: 14.919

Review 4.  Control of chemical reactivity by transition-state and beyond.

Authors:  Hua Guo; Kopin Liu
Journal:  Chem Sci       Date:  2016-04-13       Impact factor: 9.825

5.  Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F.

Authors:  Dandan Lu; Jun Li; Hua Guo
Journal:  Chem Sci       Date:  2019-07-09       Impact factor: 9.825

Review 6.  Low-temperature reaction dynamics of paramagnetic species in the gas phase.

Authors:  Lok Yiu Wu; Chloé Miossec; Brianna R Heazlewood
Journal:  Chem Commun (Camb)       Date:  2022-03-08       Impact factor: 6.222

  6 in total

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