Photodissociation of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mtext>HeH</mml:mtext></mml:mrow><mml:mo>+</mml:mo></mml:msup></mml:mrow></mml:math>ion into excited fragments<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>,</mml:mo><mml:mn>3</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:

Sodoga, Komi; Loreau, Jérôme; Lauvergnat, David; Justum, Yves; Vaeck, Nathalie; Desouter-Lecomte, Michèle

doi:10.1103/physreva.80.033417

Cited by 22 publications

(54 citation statements)

References 39 publications

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“…The radial couplings allow us to switch to the diabatic representation which is used to treat dynamical processes involving the ion. This material has been used to calculate the cross section of the photodissociation of the ion (Sodoga et al 2009) and the cross sections for the charge transfer processes He + (1s) + H(n ) −→ He(1sn 1,3 L) + H + at low energy (Loreau et al 2010). Table A2.…”

Section: Discussionmentioning

confidence: 99%

Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Loreau¹,

Liévin²,

Palmeri³

et al. 2010

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

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Using the quantum chemistry package MOLPRO and an adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 1 + , 19 3 + , 12 1 , 9 3 , 4 1 and 2 3 electronic states of the HeH + molecular ion in CASSCF and CI approaches. The results are compared with previous works. The radial and rotational non-adiabatic coupling matrix elements as well as the dipole moments are also calculated. The asymptotic behaviour of the potential energy curves and of the various couplings between the states is also studied. Using the radial couplings, the diabatic representation is defined and we present an example of our diabatization procedure on the 1 + states.

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Section: Discussionmentioning

confidence: 99%

Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Loreau¹,

Liévin²,

Palmeri³

et al. 2010

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

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“…Among the non-adiabatic radial couplings elements F mm = ζ m |∂ R |ζ m , only the couplings between successive states F m,m±1 were taken into account in the determination of the adiabatic-to-diabatic transformation matrix D(R), like in previous studies on this system (Sodoga et al 2009, Loreau et al 2010c). The equation…”

Section: Molecular Datamentioning

confidence: 99%

“…We therefore chose to neglect the rotational dependence of the cross sections, as its impact on the cross sections was shown to be smaller than that of the vibrational dependence in the case of the X 1 Σ + state (Sodoga et al 2009, Miyake et al 2011). However, although the envelopes of the cross sections may not vary significantly with J and J , shape resonances have been shown to significantly augment photodissociation and radiative association rate constants in some systems, especially at low temperature (Antipov et al 2009).…”

Section: Photodissociation Cross Sectionsmentioning

confidence: 99%

Determination of photodissociation and radiative association cross sections from the same time-dependent calculation

Vranckx

Loreau

Desouter-Lecomte

et al. 2013

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

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Abstract. We illustrate some of the difficulties that may be encountered when computing photodissociation and radiative association cross sections from the same time-dependent approach based on wavepacket propagation. The total and partial photodissociation cross sections from the thirty-three vibrational levels of the b 3 Σ + state of HeH + towards the 9 other 3 Σ + and 6 3 Π n = 2, 3 higher-lying electronic states are calculated, using the autocorrelation method introduced by Heller (1978) and the method based on the asymptotic behaviour of wavepackets introduced by Balint-Kurti et al. (1990). The corresponding radiative association cross sections are extracted from the same calculations, and the photodissociation and radiative association rate constants are determined.

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“…[28,29], so we only briefly outline its main features. The first step is to calculate the rovibrational energies E vJ and wave functions ψ vJ (R) of the a 3 Σ + state, which is achieved using a B-spline method.…”

Section: B Photodissociation Cross Sections and Ratesmentioning

confidence: 99%

Photodissociation and Radiative Association of HeH⁺ in the Metastable Triplet State

et al. 2013

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We investigate the photodissociation of the metastable triplet state of HeH + as well as its formation through the inverse process, radiative association. In models of astrophysical plasmas, HeH + is assumed to be present only in the ground state, and the influence of the triplet state has not been explored. It may be formed by radiative association during collisions between a proton and metastable helium, which are present in significant concentrations in nebulae. The triplet state can also be formed by association of He + and H, although this process is less likely to occur. We compute the cross sections and rate coefficients corresponding to the photodissociation of the triplet state by UV photons from a central star using a wave packet method. We show that the photodissociation cross sections depend strongly on the initial vibrational state and that the effects of excited electronic states and non-adiabatic couplings cannot be neglected. We then calculate the cross section and rate coefficient for the radiative association of HeH + in the metastable triplet state.

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Photodissociation of theHeH+ion into excited fragments(n=2,3)

Cited by 22 publications

References 39 publications

Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Determination of photodissociation and radiative association cross sections from the same time-dependent calculation

Photodissociation and Radiative Association of HeH⁺ in the Metastable Triplet State

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Photodissociation of theHeH+ion into excited fragments(n=2,3)

Cited by 22 publications

References 39 publications

Ab initiocalculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Ab initiocalculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Determination of photodissociation and radiative association cross sections from the same time-dependent calculation

Photodissociation and Radiative Association of HeH+ in the Metastable Triplet State

Contact Info

Product

Resources

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Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Ab initiocalculation of the 66 low-lying electronic states of HeH⁺: adiabatic and diabatic representations

Photodissociation and Radiative Association of HeH⁺ in the Metastable Triplet State