2002
DOI: 10.1063/1.1473664
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The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

Abstract: New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy rangeWe present an ab initio potential energy surface for the ground electronic state of ozone. It is global, i.e., it covers the three identical C 2v ͑open͒ minima, the D 3h ͑ring͒ minimum, as well as the O( 3 P)ϩO 2 ( 3 ⌺ g Ϫ ) dissociation threshold. The electronic structure calculations are performed at the multireference configuration interaction level with complete ac… Show more

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Cited by 171 publications
(235 citation statements)
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“…Our assignments go much higher in energy, although, as it was discussed above, some of them are not entirely certain. But, for the lowest 120 states our assignment fully agrees with those of Ndengué et al 56 We want to mention that we also carried out calculations of vibrational states using the older PES for O 3 , developed by Schinke and co-workers, 57 and compared our results with their results. They reported 185 bound states and, for the most part, our energies and assignments agreed with their results, with mean deviation of only 0.6 cm −1 through the entire spectrum, except several upper states where the assignment of Schinke was uncertain, and some of the states were missing.…”
Section: A Lower Part Of Vibrational Spectrum In the Wellsupporting
confidence: 76%
“…Our assignments go much higher in energy, although, as it was discussed above, some of them are not entirely certain. But, for the lowest 120 states our assignment fully agrees with those of Ndengué et al 56 We want to mention that we also carried out calculations of vibrational states using the older PES for O 3 , developed by Schinke and co-workers, 57 and compared our results with their results. They reported 185 bound states and, for the most part, our energies and assignments agreed with their results, with mean deviation of only 0.6 cm −1 through the entire spectrum, except several upper states where the assignment of Schinke was uncertain, and some of the states were missing.…”
Section: A Lower Part Of Vibrational Spectrum In the Wellsupporting
confidence: 76%
“…122,123 The comparison of the kinetic constants was calculated using very accurate PESs (which have a local minimum corresponding to the O 2 ···O complex) does imperfectly agree with the available experimental data, whereas the artificial removal of the local minimum from the PES gives perfect agreement with experimental values. 103,119 In order to elucidate the existence of the complex, we performed a study of the O 3 ···O system at different levels of CCSD(T) theory in different spin states.…”
Section: Journal Of Chemical Theory and Computationmentioning
confidence: 99%
“…[7][8][9][10] Perhaps the biggest limitation for achieving agreement between theory and experiment has been the lack of an entirely satisfactory potential energy surface or surfaces (PESs). [11][12][13][14][15][16] Here, we focus on the development of an accurate PES for the ground state based on explicitly correlated multireference configuration interaction (MRCI-F12) 17, 18 data computed using MOLPRO, 19 which can be used to make accurate predictions of the kinetics and dynamics.…”
mentioning
confidence: 99%
“…11,12 The SSB PES is nominally based on 5000 spline-fit points at the MRCI/VQZ level starting from a one-state CASSCF calculation with the 2s orbitals closed in the reference space (12,9). As discussed above, direct use of MRCI at that basis level substantially underestimates the dissociation energy, so an adjusted hybrid PES was constructed.…”
mentioning
confidence: 99%