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EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION
Wei, Qiang1; Wu, Victor Wei-Keh2; Zhou, Bo1
2009-12-01
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
ISSN0219-6336
Volume8Issue:6Pages:1177-1184
AbstractThe stereodynamics of the title reaction on the ground 1 (1)A' potential energy surface (PES) has been studied using quasi-classical trajectory (QCT) method. Collision energy of 6.4 kcal/mol is considered, and vector properties including angular momentum alignment distributions and polarization-dependent differential cross-sections (PDDCS) of the product OH are presented. Furthermore, the influence of reagent rotational excitation and vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the distribution of the P(theta(r)) and P(phi(r)) are sensitively affected by the rotational and vibrational excitation. The rotational excitation decreases the degree of alignment and orientation, while vibrational excitation increases the degree of alignment and orientation. The PDDCS (2 pi/sigma)(d sigma(20)/d omega(t)) and (2p/sigma)(d sigma(22+)/d omega t) are sensitively influenced by rotational and vibrational excitations, while the PDDCS ((2 pi/sigma)(d sigma(00)/d omega t)) and (2 pi/sigma)(d sigma(21-)/d omega(t)) are not. The preference of forward scattering has been found from the results of PDDCS ((2 pi/sigma)(d sigma(00)/d omega(t))), which is in good agreement with the experimental results.
KeywordQct Rotational And Vibrational Excitation Stereodynamics o (D-1) + HCl -> Oh Plus Cl Reaction
DOI10.1142/S0219633609005386
Indexed BySCI
Language英语
WOS IDWOS:000274425700007
PublisherWORLD SCIENTIFIC PUBL CO PTE LTD
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68676
Collection中国科学院化学研究所
Corresponding AuthorWei, Qiang
Affiliation1.Chongqing Inst Technol, Dept Appl Phys, Chongqing 400050, Peoples R China
2.Natl Kaohsiung Univ Appl Sci, Dept Chem Engn & Mat Engn, Kaohsiung 80782, Taiwan
Recommended Citation
GB/T 7714
Wei, Qiang,Wu, Victor Wei-Keh,Zhou, Bo. EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2009,8(6):1177-1184.
APA Wei, Qiang,Wu, Victor Wei-Keh,&Zhou, Bo.(2009).EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,8(6),1177-1184.
MLA Wei, Qiang,et al."EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 8.6(2009):1177-1184.
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