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Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study
Jin, Tan1,2; Zhang, BingBing2,3; Song, Jian4; Jiang, Ling2; Qiu, Yishen1; Zhuang, Wei2
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2014-10-02
DOI10.1021/jp5028299
Volume118Issue:39Pages:9157-9162
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDOUBLY-CHARGED ANIONS ; AB-INITIO CALCULATIONS ; PHOTOELECTRON-SPECTROSCOPY ; GAS-PHASE ; SEA-SALT ; WATER ; IONS ; DISSOLUTION ; COMPLEXES ; CHEMISTRY
AbstractInfrared 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.
Language英语
WOS IDWOS:000342651200031
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143183
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Jin, Tan,Zhang, BingBing,Song, Jian,Jiang, Ling,Qiu, Yishen,&Zhuang, Wei.(2014).Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9157-9162.
MLA Jin, Tan,et al."Infrared Signature of the Early Stage Microsolvation in the NaSO4-(H2O)(1-5) Clusters: A Simulation Study".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9157-9162.
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