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题名: Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study
作者: Jin, Tan1, 2;  Zhang, BingBing2, 3;  Song, Jian4;  Jiang, Ling2;  Qiu, Yishen1;  Zhuang, Wei2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-10-02
DOI: 10.1021/jp5028299
卷: 118, 期:39, 页:9157-9162
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Infrared photon dissociation (IRPD) spectra of the NaSO4 (H2O)(n) clusters with up to five water molecules have been studied using quantum chemical calculations. Our calculation reveals that the splitting of the peaks in the similar to 8001300 cm(1) region of the IRPD spectra, which contains the information on SO bond stretching of the anion, indicates the deviation of the cation from the C-3v axis as well as the asymmetric distribution of the water molecules. The frequency of the H-bonded OH stretching peak in the similar to 23003000 cm(1) window, on the other hand, provides information on the position of the newly added water molecule with respect to the cation. The IRPD technique thus provides abundant structural information on the early stage of the microsolvation and has the potential to become a powerful tool complementary to photoelectron spectroscopy.
关键词[WOS]: DOUBLY-CHARGED ANIONS ;  AB-INITIO CALCULATIONS ;  PHOTOELECTRON-SPECTROSCOPY ;  GAS-PHASE ;  SEA-SALT ;  WATER ;  IONS ;  DISSOLUTION ;  COMPLEXES ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000342651200031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143183
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.Fujian Normal Univ, Coll Photon & Elect Engn, Fuzhou 350007, Fujian, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
3.Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Henan, Peoples R China
4.Henan Normal Univ, Dept Phys, Xinxiang 453007, Henan, Peoples R China

Recommended Citation:
Jin, Tan,Zhang, BingBing,Song, Jian,et al. Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9157-9162.
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