Calculated vibrational states of ozone up to dissociation | |
Ndengue, Steve2; Dawes, Richard2; Wang, Xiao-Gang3; Carrington, Tucker, Jr.3; Sun, Zhigang1,4,5,6; Guo, Hua7 | |
刊名 | JOURNAL OF CHEMICAL PHYSICS |
2016-02-21 | |
卷号 | 144期号:7 |
ISSN号 | 0021-9606 |
DOI | 10.1063/1.4941559 |
文献子类 | Article |
英文摘要 | A new accurate global potential energy surface for the ground electronic state of ozone [R. Dawes et al., J. Chem. Phys. 139, 201103 (2013)] was published fairly recently. The topography near dissociation differs significantly from previous surfaces, without spurious submerged reefs and corresponding van der Waals wells. This has enabled significantly improved descriptions of scattering processes, capturing the negative temperature dependence and large kinetic isotope effects in exchange reaction rates. The exchange reactivity was found to depend on the character of near-threshold resonances and their overlap with reactant and product wavefunctions, which in turn are sensitive to the potential. Here we present global "three-well" calculations of all bound vibrational states of three isotopic combinations of ozone (O-48(3), (O2O)-O-16-O-18, (O2O)-O-16-O-17) for J = 0 and J = 1 with a focus on the character and density of highly excited states and discuss their impact on the ozone isotopic anomaly. The calculations were done using a parallel symmetry-adapted Lanczos method with the RV3 code. Some comparisons were made with results obtained with the improved relaxation method implemented in the Heidelberg multi-configuration time-dependent Hartree code. (C) 2016 AIP Publishing LLC. |
WOS关键词 | POTENTIAL-ENERGY SURFACES ; CRIEGEE INTERMEDIATE CH2OO ; DISCRETE VARIABLE REPRESENTATION ; PROPAGATING WAVEPACKETS ; PRODUCT REPRESENTATION ; STRATOSPHERIC OZONE ; ABSORPTION-SPECTRUM ; SPECTROSCOPY ; THRESHOLD ; DYNAMICS |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | AMER INST PHYSICS |
WOS记录号 | WOS:000375797200013 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170902] |
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 |
通讯作者 | Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker, Jr. |
作者单位 | 1.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, 96 Jinzhai Rd, Hefei 230026, Peoples R China 2.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA 3.Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 5.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 6.Univ Sci & Technol China, Ctr Adv Chem Phys, 96 Jinzhai Rd, Hefei 230026, Peoples R China 7.Univ New Mexico, Dept Chem & Biol Chem, Albuquerque, NM 87131 USA |
推荐引用方式 GB/T 7714 | Ndengue, Steve,Dawes, Richard,Wang, Xiao-Gang,et al. Calculated vibrational states of ozone up to dissociation[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(7). |
APA | Ndengue, Steve,Dawes, Richard,Wang, Xiao-Gang,Carrington, Tucker, Jr.,Sun, Zhigang,&Guo, Hua.(2016).Calculated vibrational states of ozone up to dissociation.JOURNAL OF CHEMICAL PHYSICS,144(7). |
MLA | Ndengue, Steve,et al."Calculated vibrational states of ozone up to dissociation".JOURNAL OF CHEMICAL PHYSICS 144.7(2016). |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
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。
修改评论