Calculated vibrational states of ozone up to dissociation

Ndengué, Steve; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Sun, Zhigang; Guo, Hua

doi:10.1063/1.4941559

Title: Calculated vibrational states of ozone up to dissociation

Journal Article · Wed Feb 17 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4941559· OSTI ID:1469307

Ndengué, Steve ^[1]; Dawes, Richard ^[1]; Wang, Xiao-Gang ^[2];

^[2];

^[3]; Guo, Hua ^[4]

Missouri Univ. of Science and Technology, Rolla, MO (United States). Dept. of Chemistry
Queen's Univ., Kingston, ON (Canada). Dept. of Chemistry
Chinese Academy of Sciences (CAS), Dalian (China). Dalian Inst. of Chemical Physics, State Key Lab. of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry; Univ. of Science and Technology of China, Hefei (China). Center for Advanced Chemical Physics and Frontier Center for Quantum Science and Technology
Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology

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. We present global “three-well” calculations of all bound vibrational states of three isotopic combinations of ozone (⁴⁸O₃, ¹⁶O₂¹⁸O, ¹⁶O₂¹⁷O) 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.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); National Basic Research Program of China; National Natural Science Foundation of China (NSFC); Chinese Academy of Sciences (CAS)

Grant/Contract Number:: FG02-05ER15694; CHE-1300945; 2013CB922200; 21222308; 21103187; 21133006

OSTI ID:: 1469307

Alternate ID(s):: OSTI ID: 1238207

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 7; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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54 ENVIRONMENTAL SCIENCES
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
exchange reactions
algorithms and data structure
vibrational states
temperature coefficient
chemical elements
air pollution
Hamiltonian mechanics
kinetic isotope effects
potential energy surfaces
relaxation method

Title: Calculated vibrational states of ozone up to dissociation

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