Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction

A quasi-classical trajectory (QCT) method is employed to investigate the scalar properties and vector correlations of H+LiF→HF+Li and D+LiF→DF+Li reactions. The collision energy (𝐸 col = 4-25 kcal/mol) and vibrational excitation effects (𝑣 = 0-4) are studied by using the Aguado-Paniagua2-potential energy surface (AP2-PES) [J. Chem. Phys. 107 (1997) 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions 𝑃 (𝜃𝑟) and 𝑃 (𝜑𝑟) are calculated to facilitate a deeper insight into vector correlations. The H+LiF→HF+Li and D+LiF→DF+Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.

show abstract

Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

Yue

Cheng

2013

AMR

View full text Add to dashboard Cite

A first quasiclassical trajectory calculation for the reaction H + OCl OH + Cl, HCl + O has been carried out on the ground 11A' potential energy surface (PES) at the collision energy of 7.6 kcal/mol. The stereodynamics and product state distributions were focused on computation and analysis. It was found that, for both the OH and HCl products, the product rotational alignment and orientation were very weak. Most of the OH products are at lower vibrational levels. The HCl products dominantly populate in the ground vibrational state v'=0. Inverted rotational state distributions were found in each of the vibrational state for both the OH and HCl products. As a consequence, the title reaction takes place dominantly through an indirect mechanism involving a long-lived complex.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Isotope effects on product polarization and reaction mechanism in the Li+HF(v=0,j=0)→LiF+H reaction

Cited by 4 publications

References 46 publications

Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant

Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant

Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v= 0–4,j= 0) Reaction

Quasiclassical Trajectory Calculations of Stereodynamics and Product State Distributions in the Reaction of H with OCl

Contact Info

Product

Resources

About