Solvation effects on the vibrational modes in hydrated bicarbonate clusters
文献类型：期刊论文
| 作者 | Kong, Xiangtao1,2,3; Sun, Shou-Tian2,3; Jiang, Ling1; Liu, Zhi-Feng2,3,4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-02-14 |
| 卷号 | 20期号:6页码:4571-4578 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c7cp08382c |
| 文献子类 | Article |
| 英文摘要 | HCO3-(H2O)n clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis, ab initio molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H2PO4- (H2O)(n), the solvation effects on the vibrational modes of HCO3- (H2O) n are analyzed. Hydrogen bond interactions have a significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure with bicarbonate on the surface. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; SPACE GAUSSIAN PSEUDOPOTENTIALS ; GAS-PHASE ; AB-INITIO ; CARBONIC-ANHYDRASE ; SODIUM-BICARBONATE ; AQUEOUS-SOLUTION ; 1ST PRINCIPLES ; WATER ; SPECTROSCOPY |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000424357100074 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168838]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Jiang, Ling; Liu, Zhi-Feng |
| 作者单位 | 1.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 2.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China 3.Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, 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 | Kong, Xiangtao,Sun, Shou-Tian,Jiang, Ling,et al. Solvation effects on the vibrational modes in hydrated bicarbonate clusters[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(6):4571-4578. |
| APA | Kong, Xiangtao,Sun, Shou-Tian,Jiang, Ling,&Liu, Zhi-Feng.(2018).Solvation effects on the vibrational modes in hydrated bicarbonate clusters.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(6),4571-4578. |
| MLA | Kong, Xiangtao,et al."Solvation effects on the vibrational modes in hydrated bicarbonate clusters".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.6(2018):4571-4578. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。