DICP OpenIR
Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH
Hu, YJ; Lu, RC; Cai, Y; Wang, XY
KeywordHydrazine Methanol Cluster Ab Initio
Source PublicationCHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2001
Volume20Issue:1Pages:69-75
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear ; Crystallography
WOS Research AreaChemistry ; Crystallography
WOS KeywordMETASTABLE DECOMPOSITION ; MULTIPHOTON IONIZATION ; IONS ; AMMONIA ; HYDRAZINE ; METHANOL ; N2H4 ; ENERGIES ; DYNAMICS
AbstractAb 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.
Language英语
WOS IDWOS:000166679800019
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138916
Collection中国科学院大连化学物理研究所
AffiliationDalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
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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