Calculated vibrational states of ozone up to dissociation

doi:10.1063/1.4941559

	Calculated vibrational states of ozone up to dissociation
	Ndengue, Steve 2; Dawes, Richard 2; Wang, Xiao-Gang 3; Carrington, Tucker, Jr.3; Sun, Zhigang 1,4,5,6; Guo, Hua 7
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).