ICCAS OpenIR
Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia
Shi, TJ; Liu, L; Yang, DL; Zhu, QH
2000-05-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume16Issue:5Pages:416-421
AbstractThe 1, 4-dioxane and ammonia cluster system was studied by ab initio MO calculation, The geometrical structures of neutral cluster, ionic cluster and fragment ions have been optimized at different levels of the basis set, Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH3)(2) is a complex in the form of R - HNH2 - HNH2. The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster. The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster.
KeywordHydrogen Bonding Molecular Cluster Ab Initio Mo Calculation Proton Transfer
DOI10.3866/PKU.WHXB20000508
Indexed BySCI
Language英语
WOS IDWOS:000087310500008
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75818
Collection中国科学院化学研究所
Corresponding AuthorShi, TJ
AffiliationAcad Sinica, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Shi, TJ,Liu, L,Yang, DL,et al. Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia[J]. ACTA PHYSICO-CHIMICA SINICA,2000,16(5):416-421.
APA Shi, TJ,Liu, L,Yang, DL,&Zhu, QH.(2000).Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia.ACTA PHYSICO-CHIMICA SINICA,16(5),416-421.
MLA Shi, TJ,et al."Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia".ACTA PHYSICO-CHIMICA SINICA 16.5(2000):416-421.
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