The steric effect in the formation of protonated HCOOH
文献类型：会议论文
| 作者 | Wang, Jing1,2; Gao, Cong-Zhang1,2; Zhang, Feng-Shou1,2,3 |
| 出版日期 | 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
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| 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 |
| 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:. |
入库方式： OAI收割
来源：近代物理研究所
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