Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2024 Mar 13;29(6):1263.
doi: 10.3390/molecules29061263.

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D Reaction

Hongtai Xu  1 , Zijiang Yang  1
Affiliations

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D Reaction

Hongtai Xu et al. Molecules. .

Abstract

The dynamic mechanisms and intramolecular isotope effects of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction are studied at the state-to-state level using the time-dependent wave packet method on a high-quality potential energy surface. This reaction can proceed along the indirect pathway that features a barrier and a deep well or the smooth direct pathway. The reaction probabilities, total and state-resolved integral cross sections, and differential cross sections are analyzed in detail. The calculated dynamics results show that both of the products are mainly formed by the dissociation of a collinear HBeD intermediate when the collision energy is slightly larger than the threshold. As the collision energy increases, the BeH + D channel is dominated by the direct abstraction process, whereas the BeD + H channel mainly follows the complex-forming mechanism.

Keywords: integral cross section; intramolecular isotope effect; quantum dynamics; time-dependent wave packet.

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Indirect and direct pathways of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction.
Figure 2
Figure 2
Total reaction probabilities of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction as a function of collision energy at four particle waves (J = 0, 30, 60, and 80).
Figure 3
Figure 3
Opacity functions of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction at the collision energy of 2.0, 2.5, 3.0, and 4.0 eV.
Figure 4
Figure 4
Total ICSs of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction and the BeH/BeD branching ratio as a function of collision energy.
Figure 5
Figure 5
Ro-vibrationally resolved ICSs of the BeH + D channel at (a) 2.5 and (b) 4.0 eV collision energy and the BeD + H channel at (c) 2.5 and (d) 4.0 eV for the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction.
Figure 6
Figure 6
Total DCSs of t the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction as a function of collision energy.
Figure 7
Figure 7
Rotationally resolved DCSs of the BeH + D channel at (a) 2.5 and (b) 4.0 eV collision energy and the BeD + H channel at (c) 2.5 and (d) 4.0 eV at v′ = 0 for the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD (v′ = 0, j′) + H/D reaction.
See this image and copyright information in PMC

Similar articles

See all similar articles

Cited by

References

    1. Zare R.N. Laser control of chemical reactions. Science. 1998;279:1875–1879. doi: 10.1126/science.279.5358.1875. - DOI - PubMed
    1. Song H.W., Lee S.Y., Lu Y.P., Guo H. Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio. J. Phys. Chem. A. 2015;119:12224–12230. doi: 10.1021/acs.jpca.5b06230. - DOI - PubMed
    1. Xin R., Pan M.Y., Song H.W., Yang M.H. Mode- and Bond-Selected Reaction of H with Local Mode Molecule HDS. J. Phys. Chem. A. 2020;124:10162–10170. doi: 10.1021/acs.jpca.0c09415. - DOI - PubMed
    1. Crim F.F. State-Selected and Bond-Selected Unimolecular Reactions. Science. 1990;249:1387–1392. doi: 10.1126/science.249.4975.1387. - DOI - PubMed
    1. Li J.Q., Tu Z., Xiang H.P., Li Y., Song H.W. Theoretical studies on the kinetics and dynamics of the BeH+ + H2O reaction: Comparison with the experiment. Phys. Chem. Chem. Phys. 2023;25:20997–21005. doi: 10.1039/D3CP02322B. - DOI - PubMed