Rydberg Series as Ionization Channels:  Photoabsorption and Photoionization of the Atmospherically Relevant Molecule NO

Bustos, Erika; Velasco, A. M.; Martı́n, I.; Lavín, C.

doi:10.1021/jp022478q

Cited by 8 publications

(5 citation statements)

References 36 publications

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“…We have recently reported several studies of the vibronic and continuous transitions of NO 21,22,29 which indicated that the outermost molecular orbital of the ground state, 2π, resembles closely a "united atom" 3dπ orbital of reduced size with a smaller 2pπ contribution, because of the asymmetry of the molecule. 30 The presently calculated nonperturbed electronic transition moments are collected in Table 3 along with those reported by Galluser and Dressler.…”

Section: Results and Analysismentioning

confidence: 99%

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A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System

et al. 2004

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A detailed description of the β band system of the NO molecule has been achieved by calculating electronic transition moments, Einstein coefficients, and radiative lifetimes. The known strong interaction of the B2Π valence state with Rydberg states of 2Π symmetry is treated through a vibronic interaction matrix. This actually implies an extension of the molecular quantum defect orbital (MQDO) methodology in the study of vibronic levels of diatomic molecules. The MQDO approach has recently led to rather good results in the study of the 3sσ(A2Σ+)−X2Π (γ band), 3pσ(D2Σ+)−X2Π (ε band), and 3pσ(D2Σ+)−3sσ(A2Σ+) transitions.

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Section: Results and Analysismentioning

confidence: 99%

“…We have recently reported several studies of the vibronic and continuous transitions of NO ,, which indicated that the outermost molecular orbital of the ground state, 2π, resembles closely a “united atom” 3dπ orbital of reduced size with a smaller 2pπ contribution, because of the asymmetry of the molecule …”

Section: Results and Analysismentioning

confidence: 99%

A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System

et al. 2004

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“…The photoabsorption processes experienced in the ionosphere by CF 2 Cl 2 and CF 3 Cl have been calculated and analyzed with the molecular quantum defect orbital (MQDO) approach. This methodology has, in previous applications to a variety of molecules, proved to yield correct intensities for bound Rydberg transitions 8–13, as well as for photoionization cross sections 14–17.…”

Section: Introductionmentioning

confidence: 99%

Application of spectral intensities through a model potential approach to the prediction of photodissociation rate constants of CFC molecules in the ionosphere

Martı́n

Mayor

Velasco

2004

Int J of Quantum Chemistry

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Absorption of high-frequency radiation by chlorofluorocarbon (CFC) compounds in the ionosphere leads to their photoionization and photodissociation. Rydberg states are known to play an essential role in the initiation of photochemical processes. The photoabsorption intensities in both bound and continuous spectral regions, through all the allowed Rydberg channels, of two Freon molecules, have been first calculated. Then, through the use of the intensity data, photolysis rate constants corresponding to dissociation pathways in zones E and D of the ionosphere have been determined. An extension of the molecular quantum defect orbital approach has been used to supply these rate constants for the first time. Neither previous measurements nor theoretical calculations on these properties have, to our knowledge, been reported.

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“…This approach has proved to be reliable in photoionization studies on radicals such as NO, CH, NH 4 , and H 3 O. [23][24][25] Here, we have calculated photoionization cross section for the production of the CH 3 + and SiH 3 + ions in their lower electronic states with the MQDO method. In addition, we have analyzed the contribution of the different Rydberg series that constitute the ionization channels from the outermost orbitals for both radicals.…”

Section: Introductionmentioning

confidence: 99%

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

Velasco

Lavín

Dolgounitcheva

et al. 2014

The Journal of Chemical Physics

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Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH 3 + and SiH 3 + . Photoionization cross sections and angular distribution of photoelectrons for the outermost orbitals of both CH 3 and SiH 3 radicals have been obtained with the Molecular Quantum Defect Orbital method. The individual ionization cross sections corresponding to the Rydberg channels to which the excitation of the ground state's outermost electron gives rise are reported. Despite the relevance of methyl radical in atmospheric chemistry and combustion processes, only data for the photon energy range of 10-11 eV seem to be available. Good agreement has been found with experiment for photoionization cross section of this radical. To our knowledge, predictions of the above mentioned photoionization parameters on silyl radical are made here for the first time, and we are not aware of any reported experimental measurements. An analysis of our results reveals the presence of a Cooper minimum in the photoionization of the silyl radical. The adequacy of the two theoretical procedures employed in the present work is discussed.

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Rydberg Series as Ionization Channels: Photoabsorption and Photoionization of the Atmospherically Relevant Molecule NO

Cited by 8 publications

References 36 publications

A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System

A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System

Application of spectral intensities through a model potential approach to the prediction of photodissociation rate constants of CFC molecules in the ionosphere

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

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