VECTOR CORRELATIONS AND PRODUCT POLARIZATIONS IN THE N(2D) + D2 → ND + D REACTIVE SYSTEM

Author:

NIE SHANSHAN1,CHU TIANSHU2

Affiliation:

1. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, P. R. China

2. Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, 266071, P. R. China

Abstract

The vector correlations between products and reagents of the N (2D) + D 2 reaction are investigated by employing quasi-classical trajectory (QCT) calculation on the accurate DMBE potential energy surface (PES) of the 2A″ state. Stereo-dynamic quantities, including the four generalized polarization-dependent differential cross-sections (PDDCSs), the angular distribution P(θr), the dihedral-angle distribution P(φr), as well as the product rotational angular distribution in the polar form of P(θr, φr), are calculated in the center-of-mass (CM) frame. The results indicate that the product rotational angular momentum j′ not only aligns along the y-axis, but also orients to the negative direction of the y-axis. The isotope effect in the context of chemical stereo-dynamics and influences of different versions of ground-state PESs on vector correlations are shown and discussed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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