Quantum dynamics study on the exchange H+OH+ reaction

Xu, Wei; Li, Wenliang; Zhang, Pei-Yu

doi:10.1016/j.comptc.2013.02.006

Cited by 3 publications

(1 citation statement)

References 26 publications

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“…Zhang et al [20] studied the influence of coriolis coupling (CC) on the O + + H 2 , showing CC plays an important role in this reaction. The dynamics of the exchange reaction H + OH + were also investigated by Zhang et al [21] using the time-dependent wave packet quantum method under CS approximation. The results of dynamics obtained by theoretical calculations can be compared well with the experimental ones.…”

Section: Introductionmentioning

confidence: 99%

Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)

Song

Zhang

et al. 2015

Chinese Phys. B

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A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accuracy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many-body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.

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Section: Introductionmentioning

confidence: 99%

Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)

Song

Zhang

et al. 2015

Chinese Phys. B

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Coriolis coupling effects in the H+Li2(X1Σg+)→<

Gao

Zhang

Song

et al. 2016

Chemical Physics Letters

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Accurate global potential energy surface for the H + OH+ collision

Gannouni

Jaı̈dane

Halvick

et al. 2014

The Journal of Chemical Physics

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We mapped the global three-dimensional potential energy surface (3D-PES) of the water cation at the MRCI/aug-cc-pV5Z including the basis set superposition (BSSE) correction. This PES covers the molecular region and the long ranges close to the H + OH(+)(X(3)Σ(-)), the O + H2(+)(X(2)Σg(+)), and the hydrogen exchange channels. The quality of the PES is checked after comparison to previous experimental and theoretical results of the spectroscopic constants of H2O(+)(X(2)B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O(+)(X(2)B1). Our data nicely approach those measured and computed previously. The long range parts reproduce quite well the diatomic potentials. In whole, a good agreement is found, which validates our 3D-PES.

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Quantum dynamics study on the exchange H+OH+ reaction

Cited by 3 publications

References 26 publications

Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)

Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)

Coriolis coupling effects in the H+Li2(X1Σg+)→<

Accurate global potential energy surface for the H + OH+ collision

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Quantum dynamics study on the exchange H+OH+ reaction

Cited by 3 publications

References 26 publications

Globally accurate ab initio based potential energy surface of H 2 O + ( X 4 A″)

Globally accurate ab initio based potential energy surface of H 2 O + ( X 4 A″)

Coriolis coupling effects in the H+Li2(X1Σg+)→<

Accurate global potential energy surface for the H + OH+ collision

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Product

Resources

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Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)

Globally accurate ab initio based potential energy surface of H ₂ O ⁺ ( X ⁴ A″)