Potential energy curves for neutral and multiply charged carbon monoxide

Kumar, Pradeep; Sathyamurthy, N.

doi:10.1007/s12043-010-0006-y

Cited by 17 publications

(20 citation statements)

References 22 publications

(32 reference statements)

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“…We obtained an equilibrium distance of 2.357 a.u., in agreement with the values of Ref. 80. The rovibrational energies and wave functions were obtained by solving the radial Schrödinger equation using a B-spline method.…”

Section: Designationsupporting

confidence: 80%

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Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel

Vranckx

Loreau

Vaeck

et al. 2015

The Journal of Chemical Physics

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The photodissociation and laser assisted dissociation of the carbon monoxide dication X(3)Π CO(2+) into the (3)Σ(-) states are investigated. Ab initio electronic structure calculations of the adiabatic potential energy curves, radial nonadiabatic couplings, and dipole moments for the X (3)Π state are performed for 13 excited (3)Σ(-) states of CO(2+). The photodissociation cross section, calculated by time-dependent methods, shows that the C(+) + O(+) channels dominate the process in the studied energy range. The carbon monoxide dication CO(2+) is an interesting candidate for control because it can be produced in a single, long lived, v = 0 vibrational state due to the instability of all the other excited vibrational states of the ground (3)Π electronic state. In a spectral range of about 25 eV, perpendicular transition dipoles couple this (3)Π state to a manifold of (3)Σ(-) excited states leading to numerous C(+) + O(+) channels and a single C(2+) + O channel. This unique channel is used as target for control calculations using local control theory. We illustrate the efficiency of this method in order to find a tailored electric field driving the photodissociation in a manifold of strongly interacting electronic states. The selected local pulses are then concatenated in a sequence inspired by the "laser distillation" strategy. Finally, the local pulse is compared with optimal control theory.

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Section: Designationsupporting

confidence: 80%

“…74 The ground X 3 Π state of CO 2+ has been described in several previous studies. 17,20,[75][76][77][78][79][80] These studies provide equilibrium distance values between 2.23 a.u. and 2.46 a.u., which serves to illustrate the difficulty of accurate electronic structure calculations on dications.…”

Section: Molecular Datamentioning

confidence: 99%

Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel

Vranckx

Loreau

Vaeck

et al. 2015

The Journal of Chemical Physics

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“…These KER values are smaller than the KER values calculated from the CE model. Different electronic states of the CO 3+ molecular ion, the calculated KER values, and the dissociation limits for both channels are listed in Table VI (taken from [32,43]). For both channels, the theoretically calculated KER values show a reasonably good agreement with our observed KER values.…”

Section: Fragmentation Of Co 3+mentioning

confidence: 99%

“…The KERD for the channel C 3+ + O + is not shown due to its low statistics; however, it is found that it has a distribution between 7 eV and 35 eV. The molecular states of the CO 4+ ion, their associated KER, and the dissociation limits for different molecular states are listed in Table VII (the value of KER and the dissociation limit are calculated using the values taken from [5,6,43]). It is obvious from Table VII that the calculated KER values explain the KERD; the high-energy side of KERD may be arising either from higher states of the CO 4+ molecular ion or from the lower dissociation limits.…”

Section: Fragmentation Of Co 4+mentioning

confidence: 99%

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Ionic fragmentation of the CO molecule by impact of 10-keV electrons: Kinetic-energy-release distributions

et al. 2013

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The ionic fragmentation of a multiply charged CO molecule is studied under impact of 10-keV electrons using recoil-ion momentum spectroscopy. The kinetic-energy-release distributions for the various fragmentation channels arising from the dissociation of CO q+ (q = 2-4) are measured and discussed in light of theoretical calculations available in the literature. It is observed that the present kinetic-energy-release values are much smaller than those predicted by the Coulomb explosion model. The kinetic-energy-release distribution for the C + + O + channel is suggested to arise from the tunneling process. It is seen that the peak of kinetic-energy-release distribution is larger for that dissociation channel that arises from the same molecular ion which has higher charge on the oxygen atom. Further, the relative ionic fractions for seven ion species originating from ionization and subsequent dissociation of the CO molecule are obtained and compared with the existing data reported at low energy of the electron impact. The precursor-specific relative partial ionization cross sections are also obtained and shown to be about 66.4% from single ionization, 29.9% from double ionization, 3.3% from triple ionization, and about 0.4% from quadruple ionization of the precursor CO molecule contributing to the total fragment ion yield.

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Analytical potential energy functions for CO$$^+$$ in its ground and excited electronic states

Araújo,

Ballester,

Lugão

et al. 2024

J Mol Model

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Potential energy curves for neutral and multiply charged carbon monoxide

Abstract: Potential energy curves of various electronic states of CO n+ (0 ≤ n ≤ 6) are generated at MRCI/CASSCF level using cc-pvQZ basis set and the results are compared with available experimental and theoretical data.

Cited by 17 publications

References 22 publications

Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel

Photodissociation of the carbon monoxide dication in the 3Σ− manifold: Quantum control simulation towards the C2+ + O channel

Ionic fragmentation of the CO molecule by impact of 10-keV electrons: Kinetic-energy-release distributions

Analytical potential energy functions for CO$$^+$$ in its ground and excited electronic states

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