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题名: A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H-2
作者: Conte, Riccardo1, 2;  Fu, Bina3, 4;  Kamarchik, Eugene5;  Bowman, Joel M.1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-07-28
DOI: 10.1063/1.4816277
卷: 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
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.
关键词[WOS]: CLASSICAL TRAJECTORY METHOD ;  REACTION DYNAMICS ;  S-MATRIX ;  SEMICLASSICAL EIGENVALUES ;  NONSEPARABLE SYSTEMS ;  MOLECULAR-HYDROGEN ;  CHEMICAL-REACTIONS ;  CHLORINE ATOM ;  COLLISIONS ;  (2)SIGMA(+))
语种: 英语
WOS记录号: WOS:000322949300007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137729
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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