DICP OpenIR
A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2
Conte, Riccardo1,2; Fu, Bina3,4; Kamarchik, Eugene5; Bowman, Joel M.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2013-07-28
DOI10.1063/1.4816277
139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
关键词[WOS]CLASSICAL TRAJECTORY METHOD ; REACTION DYNAMICS ; S-MATRIX ; SEMICLASSICAL EIGENVALUES ; NONSEPARABLE SYSTEMS ; MOLECULAR-HYDROGEN ; CHEMICAL-REACTIONS ; CHLORINE ATOM ; COLLISIONS ; (2)SIGMA(+))
英文摘要As shown in experiments by Lester and co-workers [J. Chem. Phys. 110, 11117 (1999)], the reactive quenching of OH* by H-2 produces highly excited H2O. Previous limited analysis of quasiclassical trajectory calculations using standard Histogram Binning (HB) was reported [B. Fu, E. Kamarchik, and J. M. Bowman, J. Chem. Phys. 133, 164306 (2010)]. Here, we examine the quantized internal state distributions of H2O in more detail, using two versions of Gaussian Binning (denoted 1GB). In addition to the standard version of 1GB, which relies on the harmonic energies of the states (1GB-H), we propose a new and more accurate technique based on exact quantum vibrational energies (1GB-EQ). Data from about 42 000 trajectories from previous calculations that give excited water molecules are used in the two versions of 1GB as well as HB. For the vibrationally hot molecules considered in this study, the classical internal energy distribution serves as a benchmark to estimate the accuracy of the different binning methods analyzed. The 1GB discretization methods, especially the one using exact quantum energies, reconstruct the classical distribution much more accurately than HB and also the original, more elaborate Gaussian Binning method. Detailed quantum state distributions are presented for pure overtone excitations as well as several antisymmetric stretch distributions. The latter are focused on because the antisymmetric stretch has the largest emission oscillator strength of the three water modes. (C) 2013 AIP Publishing LLC.
语种英语
WOS记录号WOS:000322949300007
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137729
专题中国科学院大连化学物理研究所
作者单位1.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA
推荐引用方式
GB/T 7714
Conte, Riccardo,Fu, Bina,Kamarchik, Eugene,et al. A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(4).
APA Conte, Riccardo,Fu, Bina,Kamarchik, Eugene,&Bowman, Joel M..(2013).A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2.JOURNAL OF CHEMICAL PHYSICS,139(4).
MLA Conte, Riccardo,et al."A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2".JOURNAL OF CHEMICAL PHYSICS 139.4(2013).
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Conte, Riccardo]的文章
[Fu, Bina]的文章
[Kamarchik, Eugene]的文章
百度学术
百度学术中相似的文章
[Conte, Riccardo]的文章
[Fu, Bina]的文章
[Kamarchik, Eugene]的文章
必应学术
必应学术中相似的文章
[Conte, Riccardo]的文章
[Fu, Bina]的文章
[Kamarchik, Eugene]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。