Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra

Tyuterev, Vladimir G.; Tashkun, S.A.; Jensen, Per; Barbe, A.; Cours, Thibaud

doi:10.1006/jmsp.1999.7928

Cited by 137 publications

(59 citation statements)

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“…9 Many other theoretical investigations have explored the potential energy surface of the ground state of ozone and have largely confirmed these energetics. [13][14][15][17][18][19][20][21] While there appear to be no reports of the synthesis of free cyclic-O 3 to date, there is much evidence that creating the cyclic isomer should be possible. The ground state of cyclic-O 3 has been studied extensively as it is a local minimum on the groundstate potential energy surface of ozone.…”

Section: Introductionmentioning

confidence: 99%

Excited Electronic States of the Cyclic Isomers of O₃ and SO₂

et al. 2005

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The low-lying electronic states of O 3 and SO 2 in their bent and cyclic isomers up to about 10 eV are calculated using the multireference configuration interaction (MRCI) method with a standard Gaussian correlation consistent polarized triple-(cc-pVTZ) basis set. The vertical excitation energies, electron configurations, and oscillator strengths of these states are reported. The molecular orbital structures and excited states of the cyclic isomers are discussed in relation to the bent ones. Coherent anti-Stokes Raman spectroscopy (CARS) schemes for detecting the synthesis of the cyclic isomers are suggested.

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Section: Introductionmentioning

confidence: 99%

Excited Electronic States of the Cyclic Isomers of O₃ and SO₂

et al. 2005

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“…On the basis of our previous long experience of ozone spectra analysis and calculations, it was possible to perform sufficiently accurate global prediction for the band centers (2,3,9) …”

Section: Spectrum Calculation and Assignment Proceduresmentioning

confidence: 99%

“…[2], [3]. To perform calculations of energy levels and transition wavenumbers we use the GIP code (19), makes it possible to include all possible interacting states in the fit simultaneously.…”

Section: CMmentioning

confidence: 99%

“…(1), the number of observed lines has been considerably enlarged, making it possible to extend the range of J and K a quantum numbers for many bands. Also, four new bands (2ν 2 , ν 1 + ν 2 , ν 2 + ν 3 , and ν 1 + ν 2 + ν 3 ) have been observed and analyzed.…”

Section: Introductionmentioning

confidence: 97%

“…Following the systematic study of high-resolution ozone spectra, we have recently reported in a note (1) 29 new band centers of various 18 O-enriched ozone isotopomers with a view to determination or validation of accurate potential functions (2)(3)(4). Here we present the full rovibrational analysis of line positions for the 16 O 18 O 16 O isotopomer in the spectral range 900-5000 cm −1 .…”

Section: Introductionmentioning

confidence: 97%

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High-Resolution Infrared Spectra of the 16O18O16O Ozone Isotopomer in the Range 900–5000 cm−1: Line Positions

Backer-Barilly

Barbe

Tyuterev

et al. 2002

Journal of Molecular Spectroscopy

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In pursuing the systematic study of ozone high-resolution infrared spectra, we present here the analysis of line positions of the 16 O 18 O 16 O isotopomer. The recorded spectra cover the range 900-5000 cm −1 , that has allowed 13 bands to be observed: ν 1 , ν 3 , 2ν 2 , ν 2 + ν 3 , ν 1 + ν 2 , ν 1 + ν 3 , ν 1 + ν 2 + ν 3 , 3ν 3 , 2ν 1 + ν 3 , ν 2 + 3ν 3 , ν 1 + 3ν 3 , ν 1 + ν 2 + 3ν 3 , and 5ν 3 . The analysis of these bands has been performed using effective rovibrational Hamiltonians for 10 polyads of interacting upper vibrational states. To correctly reproduce all observed transitions, it has been necessary to account for resonance perturbations due to "dark" states: (002), (200), (012), (210), (102), (310), (004), (014), (320), (104), and (311). We present the results for spectroscopic parameters (vibrational energy levels, rotational and centrifugal distortion constants, and resonance coupling parameters), as well as the statistics for rovibrational energy levels, range of observed transitions, and typical example of wavefunction mixing coefficients. A comparison of observed band centers with those predicted from an isotopically invariant potential function is discussed. The R.M.S. deviation between predicted and directly observed band centers is ≈0.2 cm −1 up to 2800 cm −1 and ≈0.5 cm −1 for all 13 bands up to 4800 cm −1 . C 2002 Elsevier Science (USA)

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Resonating valence bond quantum Monte Carlo: Application to the ozone molecule

Azadi

Singh

Kühne

2015

Int. J. Quantum Chem.

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We study the potential energy surface (PES) of the ozone molecule along the normal modes by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demon-strated by computing the dissociation energy and PES for the ozone molecule in three vibrational states: symmetric, asymmetric, and scissoring. We find that the employed wave function provides a detailed description of rather strongly correlated multireference systems, which is in quantitative agreement with experiment, using a single determinant only.

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Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra

Cited by 137 publications

References 80 publications

Excited Electronic States of the Cyclic Isomers of O₃ and SO₂

Excited Electronic States of the Cyclic Isomers of O₃ and SO₂

High-Resolution Infrared Spectra of the 16O18O16O Ozone Isotopomer in the Range 900–5000 cm−1: Line Positions

Resonating valence bond quantum Monte Carlo: Application to the ozone molecule

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Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra

Cited by 137 publications

References 80 publications

Excited Electronic States of the Cyclic Isomers of O3 and SO2

Excited Electronic States of the Cyclic Isomers of O3 and SO2

High-Resolution Infrared Spectra of the 16O18O16O Ozone Isotopomer in the Range 900–5000 cm−1: Line Positions

Resonating valence bond quantum Monte Carlo: Application to the ozone molecule

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Excited Electronic States of the Cyclic Isomers of O₃ and SO₂

Excited Electronic States of the Cyclic Isomers of O₃ and SO₂