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Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH
Hu, YJ; Lu, RC; Cai, Y; Wang, XY
关键词Hydrazine Methanol Cluster Ab Initio
刊名CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2001
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
关键词[WOS]METASTABLE DECOMPOSITION ; MULTIPHOTON IONIZATION ; IONS ; AMMONIA ; HYDRAZINE ; METHANOL ; N2H4 ; ENERGIES ; DYNAMICS
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.
语种英语
WOS记录号WOS:000166679800019
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138916
专题中国科学院大连化学物理研究所
作者单位Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
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.
APA Hu, YJ,Lu, RC,Cai, Y,&Wang, XY.(2001).Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,20(1),69-75.
MLA Hu, YJ,et al."Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 20.1(2001):69-75.
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