Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces
文献类型：期刊论文
| 作者 | Fu, Bina1,2,3,4; Bowman, Joel M.1,2; Xiao, Hongyan5; Maeda, Satoshi6; Morokuma, Keiji1,2,5 |
| 刊名 | journal of chemical theory and computation
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 9期号:2页码:893-900 |
| 英文摘要 | we report new global potential energy surfaces (pess) for the d-0 and d-1 states of no3. the pess are permutationally invariant fits to roughly 90 000 electronic energies (ms-cas(17e,13o)pt2/aug-cc-pvtz). hundreds of thousands of quasiclassical trajectories are run from the do global minimum and one previously identified "roaming saddle point" as well as a roaming saddle point on d,, identified previously [xiao, h.; maeda, s.; morokuma, k. j. chem. theory comput. 2012, 8, 2600]. the calculations are done at a total energy of relevance to recent experiments where, together with theoretical analysis [grubb, m. p.; warter, m. l.; xiao, h.; maeda, s.; morokuma, k; north, s. w. science 2012, 335, 1075], point to roaming pathways to the o-2+no products on both d-1 and d-0. detailed comparisons with experiment are made for the distributions of o-2 vibrational and rotational states, the relative translational energy and the no rotational states, and the no v-j vector correlation. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | roaming dynamics ; decomposition ; products ; dissociation ; acetaldehyde ; mechanism ; channels ; path |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000315018300006 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137819]  |
| 专题 | 大连化学物理研究所_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, Dalian Inst Chem Phys, 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.Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan 6.Hokkaido Univ, Fac Sci, Dept Chem, Sapporo, Hokkaido 0600810, Japan |
| 推荐引用方式 GB/T 7714 | Fu, Bina,Bowman, Joel M.,Xiao, Hongyan,et al. Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces[J]. journal of chemical theory and computation,2013,9(2):893-900. |
| APA | Fu, Bina,Bowman, Joel M.,Xiao, Hongyan,Maeda, Satoshi,&Morokuma, Keiji.(2013).Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces.journal of chemical theory and computation,9(2),893-900. |
| MLA | Fu, Bina,et al."Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D-0 and D-1 Potential Energy Surfaces".journal of chemical theory and computation 9.2(2013):893-900. |
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来源：大连化学物理研究所
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