The steric effect in the formation of protonated HCOOH

doi:10.1016/j.nimb.2012.11.083

	The steric effect in the formation of protonated HCOOH
	Wang, Jing 1,2; Gao, Cong-Zhang 1,2; Zhang, Feng-Shou 1,2,3
	2013-07-15
关键词	Time-dependent density-functional theory Protonated formic acid Steric effect
卷号	307
DOI	10.1016/j.nimb.2012.11.083
页码	277-280
英文摘要	We explore from a theoretical perspective the steric effect in the collision dynamics of proton to formic acid at 2 eV by a time-dependent local-density approximation for valence electrons, coupled to molecular dynamics for the ionic cores. Eight specific collision configurations are taken into consider. We find that at this low impact energy, protonation is the dominant reaction channel. There are two forms of protonation-formation induced by steric effect: 1,3-intramolecular H shift and out-of-plane oscillation. (c) 2013 Elsevier B.V. All rights reserved.
会议录	NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
会议录出版者	ELSEVIER SCIENCE BV
会议录出版地	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
语种	英语
WOS研究方向	Instruments & Instrumentation ; Nuclear Science & Technology ; Physics
WOS记录号	WOS:000321722200063
内容类型	会议论文
源URL	[http://119.78.100.186/handle/113462/58616]
专题	中国科学院近代物理研究所
通讯作者	Zhang, Feng-Shou
作者单位	1.Beijing Normal Univ, Key Lab Beam Technol & Mat Modificat, Minist Educ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China 2.Beijing Radiat Ctr, Beijing 100875, Peoples R China 3.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jing,Gao, Cong-Zhang,Zhang, Feng-Shou. The steric effect in the formation of protonated HCOOH[C]. 见:.