AI Article Synopsis
- State-resolved differential cross sections (DCSs) were measured and calculated for the inelastic scattering of NO and Ar at a collision energy of 516 cm(-1) with analysis on 20 final states.
- A crossed molecular beam ion-imaging apparatus was utilized for experimental measurements, while theoretical calculations employed quantum close-coupling methods based on advanced potential energy surfaces.
- Overall, the findings indicated a strong agreement between experimental and theoretical results, particularly for spin-orbit conserving transitions, despite minor discrepancies in certain spin-orbit changing transitions.
Article Abstract
State-resolved differential cross sections (DCSs) for the inelastic scattering of NO(j" = 0.5, Omega" = 1/2) + Ar --> NO(j', Omega' = 1/2, 3/2) + Ar were obtained at a collision energy of 516 cm(-1), both experimentally and theoretically. A crossed molecular beam ion-imaging apparatus was used to measure DCSs for 20 final (j', Omega') states, including spin-orbit conserving (DeltaOmega = 0) and changing (DeltaOmega = 1) transitions. Quantum close-coupling scattering calculations on ab initio coupled-cluster CCSD(T) and CEPA (correlated electron pair approximation) potential energy surfaces were also performed. Although small discrepancies were found for the DeltaOmega = 1 transitions, we find marked agreement between theory and experiment for the collision dynamics of this system, which is the paradigm for the collisional relaxation of a molecular radical.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1126/science.1063774 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
State-to-State Time-Dependent Quantum Dynamics Studies of the Si(P) + OH(X Π) → OSi(X Σ) + H(S) Reaction Based on a New HOSi(XA') Potential Energy Surface.
J Phys Chem A
December 2024
School of Science, Shandong Jiaotong University, 250357 Jinan, China.
Quantum and quasi-classical dynamics calculations were conducted for the reaction of Si with OH on the latest potential energy surface (PES), which is obtained by fitting tens of thousands of energy points by using the many-body expansion formula. To obtain an accurate PES, all energy points calculated with aug-cc-pVQZ and aug-cc-pV5Z basis sets were extrapolated to the complete basis set limit. The accuracy of our new PES was verified by comparing the topographic characteristics and contour maps of potential energy with other works.
View Article and Find Full Text PDFState-to-State Spin-Orbit Changing Collision Dynamics of Vibrationally Excited NO at Collision Energies from 1.4 eV to the Cold Regime.
J Phys Chem A
December 2024
Department of Chemistry, University of Missouri, Columbia, Missouri 65211, United States.
State-to-state spin-orbit changing collisions of vibrationally excited nitric oxide (NO) with argon (Ar) were studied across a wide collision energy range from 3.5 to 11,200 cm (0.43 meV to 1.
View Article and Find Full Text PDFExperimental Spin-Orbit State-Resolved Differential Cross Sections of the S(D) + D → SD(Π) + D Reaction at Collision Energies of 266.2 and 206.5 cm.
J Phys Chem A
November 2024
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China.
The S(D) + D → SD + D reaction is a prototype insertion chemical reaction that involves spin-orbit interactions in the exit channel. In this work, we report spin-orbit state-resolved differential cross sections (DCSs) of this reaction obtained by crossed beam experiments at collision energies of 266.2 and 206.
View Article and Find Full Text PDFVibrational State-Resolved Differential Cross Sections of the F + CH → HF + CH Reaction at the Collision Energies of 3.1-13.8 kcal/mol.
J Phys Chem A
November 2024
Hefei National Laboratory, Hefei 230088, China.
Article Synopsis
- The study investigates the reaction dynamics of F + CH → HF + CH using a high-resolution crossed molecular beam experiment and velocity map imaging to analyze outcomes at various collision energies (3.1-13.8 kcal/mol).
- The results reveal specific angular distributions and branching ratios for different product pairs, indicating complex reaction behaviors.
- Notably, the presence of vibrationally excited methyl radicals leads to different dynamics compared to those resulting in ground-state methyl radicals, highlighting the nuances of the reaction process.
Study on Quantum Dynamics of the Na + Na Exchanged Reaction and Lifetime Prediction of Na Complex Based on the Neural Network Potential Energy Surface.
J Phys Chem A
November 2024
Department of Physics, Liaoning University, Shenyang 110036, China.
Article Synopsis
- A high-precision global potential energy surface (PES) for the sodium (Na) system is developed using advanced calculations and a specific neural network method, achieving a low root-mean-square error of 2.88 cm.
- The study analyzes the quantum dynamics of a specific Na reaction using the time-dependent wave packet method on this new PES.
- Results reveal complex energy-transfer mechanisms during collisions and indicate that the formation of complexes is significant, with the calculated lifetime of the Na complex being around 3.9 nanoseconds based on theoretical modeling.
Want 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!