Quantum wave-packet and quasiclassical trajectory of reaction S(3P)+HD | Zendy

Zhi-Xin Duan | Zendy; Minghui Qiu | Zendy; Yao Cui-Xia | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Quantum wave-packet and quasiclassical trajectory of reaction S(3P)+HD

Author(s) -

Zhi-Xin Duan,

Minghui Qiu,

Yao Cui-Xia

Publication year - 2014

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.63.063402

Subject(s) - potential energy surface , ab initio , wave packet , quantum , trajectory , range (aeronautics) , physics , atomic physics , kinetic isotope effect , reaction mechanism , materials science , chemistry , quantum mechanics , deuterium , biochemistry , composite material , catalysis

In this paper, the S(3P)+HD→SD+H and SH+D reactions are studied by means of quantum wave packet (QMWP) and quasi-classical trajectory (QCT) methods on a new ab initio 3A" potential energy surface. The reactive probabilities, integral cross sections, intra-molecular isotope parameters and product rotational alignment parameters for both reactive channels are calculated for collision energies in a range between 0.8 and 2.2 eV. The results reveal a pronounced isotopic effect. Plots of the potential energy surface and typical reactive trajectories show the evidence of an additional reaction mechanism for the SD+H product channel. This reaction mechanism, together with mass combination, can explain the isotopic effect for the title reaction.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research