Solvation effects on the n-o and o-h stretching modes in hydrated no3-(h2o)(n) clusters
文献类型：期刊论文
| 作者 | Li, Huiyan1,2; Kong, Xiangtao3; Jiang, Ling3; Liu, Zhi-Feng1,2,4 |
| 刊名 | Physical chemistry chemical physics
 |
| 出版日期 | 2018-11-14 |
| 卷号 | 20期号:42页码:26918-26925 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp05754k |
| 通讯作者 | Jiang, ling(ljiang@dicp.ac.cn) ; Liu, zhi-feng(zfliu@cuhk.edu.hk) |
| 英文摘要 | No3-(h2o)(n) clusters are a molecular model used to understand the solvation interaction between water and nitrate, an important anion in nature, industrial processes and biology. we demonstrate by ab initio molecular dynamics simulations that among the many isomeric structures at each cluster size with n = 1-6, thermal stability is an important consideration. the vibrational profile at a particular size, probed previously by infrared multiple photon dissociation (irmpd) spectroscopy, can be accounted for by the isomers, which are both energetically and dynamically stable. conversion and broadening due to the fluctuation of hydrogen bonds are important not only for the o-h stretching modes but also for the n-o stretching modes. distinct patterns for the o-h stretching modes are predicted for the various solvation motifs. we also predict a surface structure for no3-(h2o)(n) as n increases beyond 6, which can be verified by an early onset of strong libration bands for h2o in the irmpd spectra and a flattening of the vertical detachment energy in the photoelectron spectra. |
| WOS关键词 | AB-INITIO ; VIBRATIONAL SPECTROSCOPY ; NITRATE CONTAMINATION ; GAS-PHASE ; INFRARED-SPECTROSCOPY ; GROUND-WATER ; ANIONS ; NO3 ; PSEUDOPOTENTIALS ; PHOTODETACHMENT |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000451351500014 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373033 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Jiang, Ling; Liu, Zhi-Feng |
| 作者单位 | 1.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China 2.Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat iChEM, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China 4.CUHK Shenzhen Res Inst, 10,2nd Yuexing Rd, Shenzhen, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Huiyan,Kong, Xiangtao,Jiang, Ling,et al. Solvation effects on the n-o and o-h stretching modes in hydrated no3-(h2o)(n) clusters[J]. Physical chemistry chemical physics,2018,20(42):26918-26925. |
| APA | Li, Huiyan,Kong, Xiangtao,Jiang, Ling,&Liu, Zhi-Feng.(2018).Solvation effects on the n-o and o-h stretching modes in hydrated no3-(h2o)(n) clusters.Physical chemistry chemical physics,20(42),26918-26925. |
| MLA | Li, Huiyan,et al."Solvation effects on the n-o and o-h stretching modes in hydrated no3-(h2o)(n) clusters".Physical chemistry chemical physics 20.42(2018):26918-26925. |
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来源：大连化学物理研究所
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