Perturbation analysis in the rovibronic transitions of 48Ti35Cl at 3μm

Herbin, Hervé; Farrenq, R.; Guelachvili, G.; Pinchemel, B.; Picqué, N.

doi:10.1016/j.jms.2004.03.015

Cited by 4 publications

(2 citation statements)

References 22 publications

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“…The emission source is a discharge tube, identical to the one described in [9]. It has an inner diameter equal to 0.7 cm and the discharge zone length is 25 cm long.…”

Section: Methodsmentioning

confidence: 99%

Cation-like Doppler shifts from a neutral molecule in an electrical discharge

Herbin

Farrenq

Guelachvili

et al. 2005

Chemical Physics Letters

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Velocity-modulation Fourier transform emission spectra from a N 2 O/He discharge plasma recorded between 1 and 5.5 µm are described. Surprisingly, they show Doppler-shifted lines for the E 2 Σ + -D 2 Σ + , C 2 Π-A 2 Σ + , and D 2 Σ + -A 2 Σ + Rydberg-Rydberg rovibronic transitions of the nitric oxide neutral molecule. These polarity-dependent Doppler-shifts are those of positively charged particles. Vibration-rotation lines of NO and transitions from other neutral molecules like N 2 are also present in the spectra with comparable intensities and remain unshifted. Experimental investigations and possible explanations are discussed.

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“…The emission source is a discharge tube, identical to the one described in [9]. It has an inner diameter equal to 0.7 cm and the discharge zone length is 25 cm long.…”

Section: Methodsmentioning

confidence: 99%

Cation-like Doppler shifts from a neutral molecule in an electrical discharge

Herbin

Farrenq

Guelachvili

et al. 2005

Chemical Physics Letters

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“…[10]. The equilibrium structure of 48 Ti 35 Cl in the C 4 ∆ state is determined from the resulting molecular constants [11].…”

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confidence: 99%

Concentration-modulation FT emission spectroscopy of TiCl4/He plasma. Analysis of the C4Δ-X4Φ Δυ=0 perturbed transitions of TiCl.

Herbin

Farrenq

Guelachvili

et al. 2005

Fourier Transform Spectroscopy/ Hyperspectral Imaging and Sounding of the Environment

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How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

Aoto

Batista

Köhn

et al. 2017

J. Chem. Theory Comput.

129

165

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With the objective of analyzing which kind of reference data is appropriate for benchmarking quantum chemical approaches for transition metal compounds, we present the following, (a) a collection of 60 transition metal diatomic molecules for which experimentally derived dissociation energies, equilibrium distances, and harmonic vibrational frequencies are known and (b) a composite computational approach based on coupled-cluster theory with basis set extrapolation, inclusion of core-valence correlation, and corrections for relativistic and multireference effects. The latter correction was obtained from internally contracted multireference coupled-cluster (icMRCC) theory. This composite approach has been used to obtain the dissociation energies and spectroscopic constants for the 60 molecules in our data set. In accordance with previous studies on a subset of molecules, we find that multireference corrections are rather small in many cases and CCSD(T) can provide accurate reference values, if the complete basis set limit is explored. In addition, the multireference correction improves the results in cases where CCSD(T) is not a good approximation. For a few cases, however, strong deviations from experiment persist, which cannot be explained by the remaining error in the computational approach. We suggest that these experimentally derived values require careful revision. This also shows that reliable reference values for benchmarking approximate computational methods are not always easily accessible via experiment and accurate computations may provide an alternative way to access them. In order to assess how the choice of reference data affects benchmark studies, we tested 10 DFT functionals for the molecules in the present data set against experimental and calculated reference values. Despite the differences between these two sets of reference values, we found that the ranking of the relative performance of the DFT functionals is nearly independent of the chosen reference.

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Perturbation analysis in the rovibronic transitions of 48Ti35Cl at 3μm

Cited by 4 publications

References 22 publications

Cation-like Doppler shifts from a neutral molecule in an electrical discharge

Cation-like Doppler shifts from a neutral molecule in an electrical discharge

Concentration-modulation FT emission spectroscopy of TiCl4/He plasma. Analysis of the C4Δ-X4Φ Δυ=0 perturbed transitions of TiCl.

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

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