中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Quantum and quasi-classical dynamics of the OH + CO -> H + CO2 reaction on a new permutationally invariant neural network potential energy surface
作者: Li, Jun1;  陈俊2, 3;  Zhang, Dong H.2, 3;  Guo, Hua1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-01-28
DOI: 10.1063/1.4863138
卷: 140, 期:4
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: A permutationally invariant global potential energy surface for the HOCO system is reported by fitting a larger number of high-level ab initio points using the newly proposed permutation invariant polynomial-neural network method. The small fitting error (similar to 5 meV) indicates a faithful representation of the potential energy surface over a large configuration space. Full-dimensional quantum and quasi-classical trajectory studies of the title reaction were performed on this potential energy surface. While the results suggest that the differences between this and an earlier neural network fits are small, discrepancies with state-to-state experimental data remain significant. (C) 2014 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  DIATOM-DIATOM REACTIONS ;  HO PLUS CO ;  VIBRATIONAL-EXCITATION ;  TRANS-HOCO ;  H-2+OH REACTION ;  H+CO2 REACTION ;  WAVE-PACKET ;  OH+CO ;  SPECTROSCOPY
语种: 英语
WOS记录号: WOS:000331211700053
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145861
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Li, Jun,Chen, Jun,Zhang, Dong H.,et al. Quantum and quasi-classical dynamics of the OH + CO -> H + CO2 reaction on a new permutationally invariant neural network potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(4).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, Jun]'s Articles
 [Chen, Jun]'s Articles
 [Zhang, Dong H.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, Jun]‘s Articles
 [Chen, Jun]‘s Articles
 [Zhang, Dong H.]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace