NDLI: Quantum dynamics on S(1D) + H2 reaction: effect of orientation and rotation

Content Provider	Springer Nature Link
Author	Dey, Diptesh Tiwari, Ashwani K.
Copyright Year	2014
Abstract	Time-dependent quantum mechanical wave packet calculations have been carried out to study the effect of orientation and rotation of the hydrogen molecule on the reaction S (1D) + H2(X1 Σ g + )(v = 0, j = 0–3) → SH(X2 Π) + H(2S) using the double many-body expansion (DMBE)/complete basis set (CBS) potential energy surface (PES) by Song and Varandas [J. Chem. Phys. 130, 134317 (2009)]. Reaction probability and integral cross section values were calculated over a range of collision energy values. The cross section values are compared with the experimental values as well as with the other quantum mechanical results. Our calculation shows that reaction probability values strongly depend on the orientation and rotation of the hydrogen molecule. It was also found that rotational excitation of H2 molecule significantly enhances integral reaction cross section values contrary to earlier reported quasi-classical trajectory calculation results.
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	68
Issue Number	6
e-ISSN	14346079
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-06-27
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Atomic and Molecular Collisions Atomic, Molecular, Optical and Plasma Physics Physical Chemistry Quantum Physics Quantum Information Technology, Spintronics Spectroscopy/Spectrometry Nonlinear Dynamics
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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