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题名: Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH
作者: Hu, YJ;  Lu, RC;  Cai, Y;  Wang, XY
关键词: hydrazine ;  methanol ;  cluster ;  ab initio
刊名: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
发表日期: 2001
卷: 20, 期:1, 页:69-75
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear ;  Crystallography
研究领域[WOS]: Chemistry ;  Crystallography
英文摘要: Ab initio calculations on the hydrogen bond clusters N2H4 - CH3OH have been carried out. Three stable structures of neutral and ionic clusters were obtained. Their energies and stabilities were compared and their dissociated channels were discussed. The stable structure of protonated mixed cluster (N2H4 - H-CH3OH)(+) was calculated and its dissociated channel was discussed. The proton affinity (PA) of the hydrazine molecule, the methonal molecule and their mixed duster (N2H4 - CH3OH) were obtained, which were PA[N2H4] = 206.7 kcal/mol, PA[CH3OH] = 178.3 kcal/mol, PA[N2H4 - CH,OH] = 227.5 kcal/mol, respectively. The calculated value of the proton affinity of the hydrazine molecule was in good agreement with the experimental value which is PA(exp)[N2H4] = 204.8 kcal/mol.
关键词[WOS]: METASTABLE DECOMPOSITION ;  MULTIPHOTON IONIZATION ;  IONS ;  AMMONIA ;  HYDRAZINE ;  METHANOL ;  N2H4 ;  ENERGIES ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000166679800019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138916
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Hu, YJ,Lu, RC,Cai, Y,et al. Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2001,20(1):69-75.
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