Further investigations of the Ã←X̃ transition of the Kr·NO and Xe·NO complexes using (1+1) REMPI spectroscopy

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A note on versions:The version presented here may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the repository url above for details on accessing the published version and note that access may require a subscription. We present new potential energy surfaces for the interaction of NO(C 2 Π) with each of Ne, Kr, and Xe. The potential energy surfaces have been calculated using second order Møller-Plesset perturbation theory, exploiting a procedure to converge the reference Hartree-Fock wavefunction for the excited states: the maximum overlap method. The bound rovibrational states obtained from the surfaces are used to simulate the electronic spectra and their appearance is in good agreement with available (2+1) REMPI spectra. We discuss the assignment and appearance of these spectra, comparing to that of NO-Ar. C 2015 AIP Publishing LLC. [http://dx

Section: Dissociation Energiessupporting

confidence: 88%

Section: No-xementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Interaction of the NO 3pπ (C 2Π) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy

Ershova

Kłos

Besley

et al. 2015

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“…45, incorporating small modifications in order to perform the ZEKE experiments, which have also been described, 46 and so only a brief description is given here. The second (532 nm) and third (355 nm) harmonics of a neodymium-doped yttrium aluminium garnet laser (Nd:YAG, Surelite III, 10 Hz) were each used to pump one of two tuneable dye lasers (Sirah Cobra Stretch).…”

Section: Methodsmentioning

confidence: 99%

Vibrations of the low energy states of toluene ($\tilde X$X̃ 1A1 and $\tilde A$Ã 1B2) and the toluene cation ($\tilde X$X̃ 2B1)

Gardner

Green

Tamé-Reyes

et al. 2013

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We commence by presenting an overview of the assignment of the vibrational frequencies of the toluene molecule in its ground (S 0 ) state. The assignment given is in terms of a recently proposed nomenclature, which allows the ring-localized vibrations to be compared straightforwardly across different monosubstituted benzenes. The frequencies and assignments are based not only on a range of previous work, but also on calculated wavenumbers for both the fully hydrogenated (tolueneh 8 ) and the deuterated-methyl group isotopologue (α 3 -toluene-d 3 ), obtained from density functional theory (DFT), including artificial-isotope shifts. For the S 1 state, one-colour resonance-enhanced multiphoton ionization (REMPI) spectroscopy was employed, with the vibrational assignments also being based on previous work and time-dependent density functional theory (TDDFT) calculated values; but also making use of the activity observed in two-colour zero kinetic energy (ZEKE) spectroscopy. The ZEKE experiments were carried out employing a (1 + 1 ) ionization scheme, using various vibrational levels of the S 1 state with an energy <630 cm -1 as intermediates; as such we only discuss in detail the assignment of the REMPI spectra at wavenumbers <700 cm -1 , referring to the assignment of the ZEKE spectra concurrently. Comparison of the ZEKE spectra for the two toluene isotopologues, as well as with previously reported dispersed-fluorescence spectra, and with the results of DFT calculations, provide insight both into the assignment of the vibrations in the S 1 and D 0 + states, as well as the couplings between these vibrations. In particular, insight into the nature of a complicated Fermi resonance feature at ∼460 cm -1 in the S 1 state is obtained, and Fermi resonances in the cation are identified. Finally, we compare activity observed in both REMPI and ZEKE spectroscopy for both toluene isotopologues with that for fluorobenzene and chlorobenzene.

“…7,[17][18][19][20][21] zero point vibrational level inX to bound levels inÃ. 21 These results explain the difficulty of obtaining spectra attributable to theÃ-X transition of the complex.…”

Section: Introductionmentioning

confidence: 99%

The binding energies of NO–Rg (Rg = He, Ne, Ar) determined by velocity map imaging

Holmes-Ross

Lawrance

2011

We report velocity map imaging measurements of the binding energies, D 0 , of NO-Rg (Rg = He, Ne, Ar) complexes. TheX state binding energies determined are 3.0 ± 1.8, 28.6 ± 1.7, and 93.5 ± 0.9 cm −1 for NO-He, -Ne, and -Ar, respectively. These values compare reasonably well with ab initio calculations. Because theÃ-X transitions were unable to be observed for NO-He and NO-Ne, values for the binding energies in theÃ state of these complexes have not been determined. Based on our X state value and the reportedÃ-X origin band position, theÃ state binding energy for NO-Ar was determined to be 50.6 ± 0.9 cm −1 .