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Literature DB >> 29143835

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

Bina Fu¹, Xiao Shan, Dong H Zhang, David C Clary.

Abstract

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

Mesh：

Substances：
Polymers

Year: 2017 PMID： 29143835 DOI： 10.1039/c7cs00526a

Source DB: PubMed Journal: Chem Soc Rev ISSN： 0306-0012 Impact factor: 54.564

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Cited

8 in total

Review 1. Current Status of the X + C₂H₆ [X ≡ H, F(²P), Cl(²P), O(³P), OH] Hydrogen Abstraction Reactions: A Theoretical Review.

Authors: Joaquin Espinosa-Garcia; Cipriano Rangel; Jose C Corchado
Journal: Molecules Date: 2022-06-11 Impact factor: 4.927

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

Review 1. Current Status of the X + C₂H₆ [X ≡ H, F(²P), Cl(²P), O(³P), OH] Hydrogen Abstraction Reactions: A Theoretical Review.

2. Rotational Mode-Specificity in the Cl + C₂H₆ → HCl + C₂H₅ Reaction.

3. Theory Finally Agrees with Experiment for the Dynamics of the Cl + C₂H₆ Reaction.

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

5. First-Principles Reaction Dynamics beyond Six-Atom Systems.

6. Vibrational control of the reaction pathway in the H + CHD₃ → H₂ + CD₃ reaction.

7. Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH₃CN Reaction.

8. Low-cost prediction of molecular and transition state partition functions via machine learning.

Review 1. Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review.

Review 1. Current Status of the X + C₂H₆ [X ≡ H, F(²P), Cl(²P), O(³P), OH] Hydrogen Abstraction Reactions: A Theoretical Review.