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

Abstract

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.

Magnesium(I) Halide versus Magnesium Metal: Differences in Reaction Energy and Reactivity Monitored in Reduction Processes of P−Cl Bonds

“…Though for example, Cp*Mg−MgCp* was highly expected using an ideal precursor . This linear molecule has been predicted to be stable with a high HOMO/LUMO gap), 3) There is an analogy to the behavior of biradicaloid Al species, which we have carefully investigated by theory and experiments. The expected σ‐bonded Al−Al species R 2 Al−AlR 2 has not been observed…”

Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation

“…The exact quantum treatment of the photodissociation dynamics of tetratomic molecular systems is at the capacity limit of today's theoretical and numerical techniques [27]. This is particularly true for the title process, as four different atoms are involved and no symmetry can be used to converge calculations by means of reasonable basis sizes (not to mention the significant mass of the three second raw atoms that is a complicating factor).…”

Anti‐migration and Combustion Catalytic Performances of Ferrocenyl Compounds of Anilines and Alkylamines Synthesized by Click Reaction

“…In this case, butadiene played roles as both ferrocene‐based BRC and modified binder in a composite solid propellant and has been marketed in European and Latin America. [ 5 ] Researchers also modified HTPB polymeric molecules with ferrocenyl groups by other methods and the composite propellants containing ferrocene‐modified HTPB prepolymers exhibited excellent combustion properties. [ 6a,6b ] F. J Xiao and L. Wang et al synthesized ferrocenyl group‐incorporated polymers and dendrimers and found that they are low‐ and even non‐migratory ferrocenyl derivatives.…”