Solvation effects on the vibrational modes in hydrated bicarbonate clusters

doi:10.1039/c7cp08382c

	Solvation effects on the vibrational modes in hydrated bicarbonate clusters
	Kong, Xiangtao 1,2,3; Sun, Shou-Tian 2,3; Jiang, Ling 1; Liu, Zhi-Feng 2,3,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	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
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000424357100074
内容类型	期刊论文
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.