Doubly excited autoionizing states in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Sannes, P.; Veseth, L.

doi:10.1103/physreva.56.2893

Cited by 25 publications

(41 citation statements)

References 27 publications

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“…Autoionizing states are neglected in the present calculations. The only autoionizing state that can be significantly populated due to one-photon absorption lies at 17.58 eV [41], that is, in between the first and the second ionization thresholds (14.72 and 28.06 eV, respectively). Therefore, it can only decay to the nondissociative ground state of N 2 þ and thus is expected to barely contribute to the dissociative ionization channel.…”

Section: B Theorymentioning

confidence: 99%

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

et al. 2015

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Studying the interaction of molecular nitrogen with extreme ultraviolet (XUV) radiation is of prime importance to understand radiation-induced processes occurring in Earth’s upper atmosphere. In particular, photoinduced dissociation dynamics involving excited states of N2+ leads to N and N+ atomic species that are relevant in atmospheric photochemical processes. However, tracking the relaxation dynamics of highly excited states of N2+ is difficult to achieve, and its theoretical modeling is notoriously complex. Here, we report on an experimental and theoretical investigation of the dissociation dynamics of N2+ induced by isolated attosecond XUV pulses in combination with few-optical-cycle near-infrared/visible (NIR/VIS) pulses. The momentum distribution of the produced N+ fragments is measured as a function of pump-probe delay with subfemtosecond resolution using a velocity map imaging spectrometer. The time-dependent measurements reveal the presence of NIR/VIS-induced transitions between N2+ states together with an interference pattern that carries the signature of the potential energy curves activated by the XUV pulse. We show that the subfemtosecond characterization of the interference pattern is essential for a semiquantitative determination of the repulsive part of these curves

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Section: B Theorymentioning

confidence: 99%

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

et al. 2015

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“…Higher-lying states were studied [7,8,[24][25][26] to rationalize high-energy ionization spectra of N 2 [5,6,[27][28][29][30][31][32][33][34]. Surprisingly, very little has been done theoretically regarding the ''hyperfine'' N þ 2 parameters (A iso , A dip , v, and c I ), with the exception of a CASSCF/MRCI study on the nuclear quadrupole coupling constants (nqcc) vÕs for the X, A, and B states [35].…”

Section: Introductionmentioning

confidence: 99%

The and states of N2+: hyperfine and nuclear quadrupole coupling constants, electric quadrupole moments, and electron-spin g-factors. A theoretical study

Bruna

Grein

2004

Journal of Molecular Spectroscopy

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“…Several other efficient methods for computation of excitation energies should also be mentioned, e.g., multireference second-order many-body theory, also including the CASPT2 method. [11][12][13] Results obtained with the second-order polarization propagator approximation ͑SOPPA͒, as well as various coupled cluster methods, will be referred to and included in tables presented later.…”

Section: Introductionmentioning

confidence: 99%

Molecular excitation energies computed with Kohn–Sham orbitals and exact exchange potentials

Veseth

2001

The Journal of Chemical Physics

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Articles you may be interested inDispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction J. Chem. Phys. 135, 094101 (2011); 10.1063/1.3629777Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the ε-I relations between the Kohn-Sham orbital energies and the ionization potentialsAb initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C 2 H Exact local exchange potentials are computed for the diatomic molecules N 2 , O 2 , and CO, based on expansions in terms of molecular orbitals. Kohn-Sham orbitals and orbital energies are obtained for the exact exchange potentials, with correlation effects neglected. The ionization potential is in all cases found to be accurately predicted by the orbital energy of the highest occupied orbital. Limited configuration interaction calculations are performed based on the Kohn-Sham orbitals, and are found to yield accurate excitation energies for a series of singly excited states, in particular for N 2 and CO. Clearly inferior results are obtained from similar calculations by use of Hartree-Fock orbitals. Thus Kohn-Sham orbitals obtained with exact exchange potentials tend to have an interesting potential as basis for sophisticated many-body methods.

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Doubly excited autoionizing states inN2

Cited by 25 publications

References 27 publications

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution

The and states of N2+: hyperfine and nuclear quadrupole coupling constants, electric quadrupole moments, and electron-spin g-factors. A theoretical study

Molecular excitation energies computed with Kohn–Sham orbitals and exact exchange potentials

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