CEPA calculations on highly excited states:<sup>2</sup>Sigma<sup>+</sup>Rydberg series of NO

Kaufmann, Karl

doi:10.1088/0953-4075/24/9/008

Cited by 16 publications

(18 citation statements)

References 27 publications

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“…The nature of the n sσ and n dσ Rydberg MOs also deserves a few remarks. Previous studies − agree with the idea that because the field inside the core is nonspherical it can mix up Rydberg orbitals that belong to the same irreducible representation within the C ∞ v symmetry group but have different quantum numbers n and 𝓁 . It turns out that the n dσ orbitals of NO are strongly mixed with ( n + 1)sσ 38 orbitals.…”

Section: Results and Analysissupporting

confidence: 62%

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

et al. 2004

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The photoionization of nitric oxide from its ground state has been studied with the molecular-adapted quantum defect orbital (MQDO) method. Partial differential oscillator strengths for the different Rydberg series that constitute the ionization channels of NO from its ground state have been calculated up to a photon energy of 60 eV. The continuity of the calculated differential oscillator strengths across the ionization threshold, that is, in the discrete and continuous regions of the spectrum, has been adopted as a quality criterion, given the scarcity of comparative data.

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Section: Results and Analysissupporting

confidence: 62%

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

et al. 2004

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“…This was achieved by combining a simple effective Hamiltonian, which accounts for the spin-orbit splitting in the 2p holes, 10,11,14,23 with results from the nonrelativistic MCCEPA approach 9 and with the basis sets of Kaufmann et al, 35 which are particularly well adapted to describe molecular Rydberg orbitals accurately. 44 TABLE VI. Energies and the relativistic part of the intensities (I r, f ) of the spin-orbit operator Ĥ so and their derivatives with respect to the singlet-triplet and spin-orbit splitting perturbation operators for the 2p Ϫ1 nl states of HCl.…”

Section: Discussionmentioning

confidence: 99%

Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in HCl

Fink

Kivilompolo

Aksela

1999

The Journal of Chemical Physics

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Articles you may be interested inTwo-dimensional ( 2 + n ) resonance enhanced multiphoton ionization of HCl: Photorupture channels via the F Δ 2 1 Rydberg state and ab initio spectra Extensive ab initio study of the valence and low-lying Rydberg states of BBr including spin-orbit coupling Ab initio calculation of ( 2 + 1 ) resonance enhanced multiphoton ionization spectra and lifetimes of the ( D , 3 ) Σ − 2 states of OH and OD J. Chem. Phys. 123, 074310 (2005); 10.1063/1.1997133Ab initio configuration interaction study of the predissociation of the (4s), (4pσ) 1,3 Π, and (4pπ) 3 Σ + Rydberg states of HCl and DClWe present a theory for 2p core excitation spectra of linear molecules that explicitly includes the spin-orbit splitting of the 2p core orbitals as well as all nonrelativistic effects. This is applied to the absorption spectrum of HCl at the 2p→6*, 4s, 4p, 3d, and 5s resonance energies. All input data for the spectrum are obtained from ab initio calculations. These are ͑i͒ the nonrelativistic energies and transition probabilities of the contributing states, ͑ii͒ the spin-orbit coupling parameter, and ͑iii͒ the total Auger transition rates of the core excited states. The prior theoretical finding that the total Auger decay rate depends substantially on the core hole orientation is supported by a comparison of the theoretical and experimental absorption spectra. Furthermore, the preferred orientation of the core excited HCl molecule with respect to the molecular bond axis is discussed. General considerations about intensity ratios between corresponding states with 2p 3/2 and 2p 1/2 holes are given on the basis of the theoretical framework.

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“…Figure 4 shows that for NO + , j = 2 excitation is more likely for all models than j = 1. It has often been noted that NO + , which is isoelectronic with N 2 , is quasihomonuclear (Kaufmann 1991). For a homonuclear diatomic, excitations with j odd are symmetry forbidden.…”

Section: No +mentioning

confidence: 99%

On the calculation of electron-impact rotational excitation cross sections for molecular ions

Rabadán

Sarpal

Tennyson

1998

J. Phys. B: At. Mol. Opt. Phys.

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Methods of computing rotational excitation cross sections for electron collisions with diatomic molecular ions are examined for impact energies up to 5 eV. The HeH + and NO + ions are used as test cases and calculations are performed at various levels of approximation. Previous studies have all used the Coulomb-Born approximation assuming only dipolar potentials. This approximation is found to be unreliable in a number of aspects: short-range and threshold effects are important, and the widely made assumption that only j = 1 processes need to be considered is particularly questionable. Conversely, full inclusion of vibrational motion is found to be less important.

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CEPA calculations on highly excited states:²Sigma⁺Rydberg series of NO

Cited by 16 publications

References 27 publications

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

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

Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in HCl

On the calculation of electron-impact rotational excitation cross sections for molecular ions

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CEPA calculations on highly excited states:2Sigma+Rydberg series of NO

Cited by 16 publications

References 27 publications

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

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

Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in HCl

On the calculation of electron-impact rotational excitation cross sections for molecular ions

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CEPA calculations on highly excited states:²Sigma⁺Rydberg series of NO