Charge transfer in collisions of an H+ ion with a ground-state Mg atom at low keV collision energies

Dutta, C. M.; Nordlander, Peter; Kimura, Mineo

doi:10.1016/s0009-2614(96)01291-2

Cited by 8 publications

(10 citation statements)

References 12 publications

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“…The presence of numerous avoided crossings in all the symmetries leads to quite irregular vibrational spacing and dipole moment curves and shows the very repulsive character of the states dissociating toward the Mg + H + limits. The related spectroscopic constants (equilibrium distance R e , potential well depth D e , excitation energy T e , and vibrational constant ω e ) were also calculated and compared to the experimental and the previous theoretical values, ,, – and a good agreement was found, giving confidence in the approach used and in the large number of new results. In addition, the vibrational levels and their spacing were extensively studied for the ground and the excited states and strong anharmonic effects have been observed, often related to the multiple wells in the potentials.…”

Section: Discussionmentioning

confidence: 64%

“…The ground state has been the most studied, and a comparison can be done to experimental 21,32 as well as to previous theoretical results. [7][8][9][10]19,20,23,24,31 As seen in Table 3, the well depth calculated in this work for the ground state is smaller than in the study of Aymar et al, 9 9 which used similar methods (pseudopotential and CPP). All electrons calculations did not get significative improvement, leading globally to too long R e values and too small D e values.…”

Section: Resultsmentioning

confidence: 77%

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Ab Initio Investigation of Electronic Properties of the Magnesium Hydride Molecular Ion

et al. 2013

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In this work, adiabatic potential energy curves, spectroscopic constants, dipole moments, and vibrational levels for numerous electronic states of magnesium hydride molecular ion (MgH(+)) are computed. These properties are determined by the use of an ab initio method involving a nonempirical pseudopotential for the magnesium core (Mg), the core polarization potential (CPP), the l-dependent cutoff functions and the full valence configuration interaction (FCI). The molecular ion is thus treated as a two-electron system. Our calculations on the MgH(+) molecular ion extend previous theoretical works to numerous electronic excited states in the various symmetries. A good agreement with the available theoretical and experimental works is obtained for the spectroscopic constants, the adiabatic potential energy curves, and the dipole moments for the lowest states of MgH(+).

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Section: Discussionmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 77%

Ab Initio Investigation of Electronic Properties of the Magnesium Hydride Molecular Ion

et al. 2013

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“…In the context of the charge transfer between Mg and H + at low-keV energies, Dutta et al [17] determined numerous MgH + potential curves and couplings, using a slightly different ℓ-dependent gaussian ECP including polarization terms, a basis of Slater-type orbitals, and a partial CI. A similar work using a simple exponential Hellman-type ECP was previously reported by Numrich and Truhlar [14].…”

Section: Computational Approachmentioning

confidence: 99%

“…The MgH + system also attracted attention in various situations of collision physics. Charge transfer in collision between H + and Mg have been investigated in the keV energy range [18,17], and related cross sections have been calculated [15]. Broadening of the Mg + resonance line by collision with atomic hydrogen has been investigated by Monteiro et al [19].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of the magnesium hydride molecular ion

Aymar¹,

Guérout²,

Sahlaoui³

et al. 2009

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

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In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH + ion. We first determine potential energy curves for several states using different basis sets and discuss their predicted accuracy by comparing our values of the well depths and position with other available results. We then calculate permanent and transition dipole moments for several transitions. Finally for the first time, we calculate the static dipole polarizability of MgH + as function of the interatomic distance. This study represents the first step towards the modeling of collisions between trapped cold Mg + ions and H 2 molecules.

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“…The adiabatic potential-energy curves for the ground state and the excited states have previously been computed. [32][33][34][35] The dissociation energies of the adiabatic potential-energy curves are compared with values in the literature ͑cf. Table III͒.…”

Section: Rovibrational Statesmentioning

confidence: 99%

Intensity and wavelength control of a single molecule reaction: Simulation of photodissociation of cold-trapped MgH+

Jørgensen

Drewsen

Kosloff

2005

The Journal of Chemical Physics

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Photodissociation of cold magnesium hydride ions MgH(+) leading to either Mg(+)+H or Mg+H(+) is simulated from first principles. The purpose is to study the possibility of single molecule control of the products in the presence of two laser fields. The system evolves on four electronic potential-energy curves, X(1) Sigma, A(1) Sigma, B(1) Pi, and C(1) Sigma. These potential-energy curves are calculated from first principles using multireference self-consistent field theory. The accuracy of the electronic potential curves has been checked by calculating the energies of the rovibrational eigenstates and comparing them to experimental findings. The photodissociation dynamics has furthermore been simulated by solving the time-dependent Schrodinger equation. It is shown that the branching ratio of the two dissociation channels, Mg(+)+H or Mg+H(+), can be controlled by changing the intensity and wavelength of the two driving laser fields.

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Charge transfer in collisions of an H+ ion with a ground-state Mg atom at low keV collision energies

Cited by 8 publications

References 12 publications

Ab Initio Investigation of Electronic Properties of the Magnesium Hydride Molecular Ion

Ab Initio Investigation of Electronic Properties of the Magnesium Hydride Molecular Ion

Electronic structure of the magnesium hydride molecular ion

Intensity and wavelength control of a single molecule reaction: Simulation of photodissociation of cold-trapped MgH+

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