Novel potential energy surface-based quantum dynamics of ion-molecule reaction O + + D 2 → OD + + D Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11304185)

According to a novel electronic ground-state potential energy surface of H 2 O + ( X 4 A ″ ) , we calculate the reaction probabilities and the integral cross section for the titled reaction O + + D 2 → OD + + D by the Chebyshev wave packet propagation method. The reaction probabilities in a collisio...

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Bibliographic Details
Published in:Chinese physics B 2018-04, Vol.27 (4)
Main Authors: Wang, Xian-Long, Gao, Feng, Gao, Shou-Bao, Zhang, Lu-Lu, Song, Yu-Zhi, Meng, Qing-Tian
Format: Article
Language:English
Subjects:
Chebyshev wave packet propagation
quantum dynamics
Online Access:Get full text
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Summary:According to a novel electronic ground-state potential energy surface of H 2 O + ( X 4 A ″ ) , we calculate the reaction probabilities and the integral cross section for the titled reaction O + + D 2 → OD + + D by the Chebyshev wave packet propagation method. The reaction probabilities in a collision-energy range of 0.0 eV-1.0 eV show an oscillatory structure for the O + + D 2 reaction due to the existence of the potential well. Compared with the results of Martínez et al., the present integral cross section is large, which is in line with experimental data.
ISSN:1674-1056
DOI:10.1088/1674-1056/27/4/043104