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题名: Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
作者: Sun, Shou-Tian1, 2;  Jiang, Ling3, 9;  Liu, J. W.4;  Heine, Nadja3;  Yacovitch, Tara I.5;  Wende, Torsten3;  Asmis, Knut R.6;  Neumark, Daniel M.5, 7;  Liu, Zhi-Feng1, 2, 8
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp02253c
卷: 17, 期:39, 页:25714-25724
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: We report infrared multiple photon dissociation (IRMPD) spectra of cryogenically-cooled (HPO4-)-P-2(H2O)(n) anions (n = 2-12) in the spectral range of the stretching and bending modes of the solute anion (600-1800 cm(-1)). The spectra cannot be fully understood using the standard technique of comparison to harmonic spectra of minimum-energy structures; a satisfactory assignment requires considering anharmonic effects as well as entropy-driven hydrogen bond network fluctuations. Aided by finite temperature ab initio molecular dynamics simulations, the observed changes in the position, width and intensity of the IRMPD bands with cluster size are related to the sequence of microsolvation. Due to stronger hydrogen bonding to the two terminal P=O groups, these are hydrated before the two P-OH groups. By n = 6, all four end groups are involved in the hydrogen bond network and by n = 12, the cluster spectra show similarities to the condensed phase spectrum of H2PO4-(aq). Our results reveal some of the microscopic details concerning the formation of the aqueous solvation environment around H2PO4-, provide ample testing grounds for the design of model solvation potentials for this biologically relevant anion, and support a new paradigm for the interpretation of IRMPD spectra of microhydrated ions.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  SPACE GAUSSIAN PSEUDOPOTENTIALS ;  AB-INITIO ;  INFRARED-SPECTROSCOPY ;  AQUEOUS-SOLUTION ;  ION HYDRATION ;  DENSITY ;  ANION ;  SPECTRA ;  WATER
语种: 英语
WOS记录号: WOS:000362291300007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146576
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.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.Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
4.Natl Supercomp Ctr Shenzhen, Shenzhen, Peoples R China
5.Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
6.Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany
7.Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA
8.Chinese Univ Hong Kong, Shenzhen Res Inst, Shenzhen, Peoples R China
9.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Shou-Tian,Jiang, Ling,Liu, J. W.,et al. Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(39):25714-25724.
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