Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations

	Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations
	Zhang, Wen-Jing; Hou, Gao-Lei; Wang, Peng; Xu, Hong-Guang; Feng, Gang; Xu, Xi-Ling; Zheng, Wei-Jun
刊名	journal of chemical physics
	2015-08-07
卷号	143 期号:5
英文摘要	to understand the microsolvation of sodium acetate (ch3coona, naoac) in water, we studied naoac(h2o)(n)(-) (n = 0-3) clusters by photoelectron spectroscopy. we also investigated the structures of naoac(h2o)(n)(-) (n = 0-5) anions and naoac(h2o) n (n = 0-7) neutrals by quantum chemistry calculations. by comparing the theoretical results with the photoelectron experiment, the most probable structures of naoac(h2o)(n)(-/0) (n = 0-3) were determined. the study also shows that, with increasing n, the solvent-separated ion pair (ssip) structures of naoac(h2o)(n)(-) anions become nearly energetically degenerate with the contact ion pair (cip) structures at n = 5, while the ssip structures of the neutral naoac(h2o) n clusters appear at n = 6 and become dominant at n = 7. (c) 2015 aip publishing llc.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	density-functional theory ; x-ray-absorption ; alkali cations ; ion-pairs ; molecular-dynamics ; argon matrix ; acetic-acid ; salt ; clusters ; hydration
收录类别	SCI
语种	英语
WOS记录号	WOS:000359377200017
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146445]
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
作者单位	Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Wen-Jing,Hou, Gao-Lei,Wang, Peng,et al. Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations[J]. journal of chemical physics,2015,143(5).
APA	Zhang, Wen-Jing.,Hou, Gao-Lei.,Wang, Peng.,Xu, Hong-Guang.,Feng, Gang.,...&Zheng, Wei-Jun.(2015).Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations.journal of chemical physics,143(5).
MLA	Zhang, Wen-Jing,et al."Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations".journal of chemical physics 143.5(2015).