State-to-state cross-sections for rotationally inelastic collision of LiH with Ne

Feng, Eryin; Huang, Wuyin; Cui, Zhifeng; Zhang, Weijun

doi:10.1016/j.chemphys.2004.06.021

Cited by 9 publications

(6 citation statements)

References 22 publications

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“…4 and Table 1, it also can be seen that the variation of elastic PCSs and their converging speed slow down with the increase of the isotope helium atom mass. For example, when the incident atom is 3 He, the elastic PCSs reach a peak value of 20.5 a 2 0 at J = 24, the converging partial wave number is 62 if the tail effect is considered. When the incident atom is 7 He, the elastic PCSs reach a peak value of 12.7 a 2 0 at J = 38, the converging partial wave number is 90.…”

Section: Resultsmentioning

confidence: 99%

Isotope effect in collision between helium atom and hydrogen bromide molecule

2008

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Section: Resultsmentioning

confidence: 99%

Isotope effect in collision between helium atom and hydrogen bromide molecule

2008

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“…The details of the calculation can be found in ref. [24]. The experimental data are normalized to the theoretical cross sections at j = 22 for the two angles separately.…”

Section: Characteristic Of the Potential Energy Surfacementioning

confidence: 99%

An accurate three-dimensional potential energy surface for the He-Na2 complex

Wang

Huang

Feng

et al. 2008

Sci. China Ser. B-Chem.

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An accurate three-dimensional potential energy surface (PES) for the He-Na 2 van der Waals complex was calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connected triple (CCSD(T)) level of theory. A mixed basis set, aug-cc-pVQZ for the He atom and cc-pCVQZ for the sodium atom, and an additional (3s3p2d1f) set of midbond functions were used. The computed interaction energies in 819 configurations were fitted to a 96-parameter analytic potential model by least squares fitting. The PES has two shallow wells corresponding to the T-shaped structure and the linear configuration, which are located at 12.5a 0 and 14 a 0 with depths of 1.769 and 1.684 cm 1 , respectively. The whole potential energy surface exhibits weak anisotropy. Based on the fitted PES, state-to-state differential cross sections were calculated.van der Waals complex, potential energy surface, ab initio calculation

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“…The quantum mechanical scattering calculations are carried out by the close-coupling method. [19,20] The atom-diatomic Hamiltonian in the centre-of-mass frame is given by…”

Section: Scattering Calculationmentioning

confidence: 99%

Rovibrational quenching of BH in ultracold³He collisions

Gong¹,

Hu²,

Xia³

et al. 2010

Chinese Phys. B

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The interaction potential of a He-BH complex is investigated by the coupled-cluster single-double plus perturbative triples (CCSD (T)) method and an augmented correlation consistent polarized valence (aug-cc-pV)5Z basis set extended with a set of (3s3p2d1f1g) midbond functions. Using the five two-dimensional model potentials, the first threedimensional interaction potential energy surface is constructed by interpolating along (r-re) by using a fourth-order polynomial. The cross sections for the rovibrational relaxation of BH in cold and ultracold collisions with 3 He atom are calculated based on the three-dimensional potential. The results show that the ∆v = −1 transition is more efficient than the ∆v = −2 transition, and that the process of relaxation takes place mainly between rotational energy levels with the same vibration state and the ∆j = −1 transition is the most efficient. The zero temperature quenching rate coefficient is finite as predicted by Wigner's law. The resonance is found to take place around 0.1-1 cm −1 translational energy, which gives rise to a step in the rate coefficients for temperatures around 0.1-1 K. The final rotational distributions in the state v = 0 resulting from the quenching of state (v = 1, j = 0) at three energies corresponding to the three different regimes are also given.

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State-to-state cross-sections for rotationally inelastic collision of LiH with Ne

Cited by 9 publications

References 22 publications

Isotope effect in collision between helium atom and hydrogen bromide molecule

Isotope effect in collision between helium atom and hydrogen bromide molecule

An accurate three-dimensional potential energy surface for the He-Na2 complex

Rovibrational quenching of BH in ultracold³He collisions

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State-to-state cross-sections for rotationally inelastic collision of LiH with Ne

Cited by 9 publications

References 22 publications

Isotope effect in collision between helium atom and hydrogen bromide molecule

Isotope effect in collision between helium atom and hydrogen bromide molecule

An accurate three-dimensional potential energy surface for the He-Na2 complex

Rovibrational quenching of BH in ultracold3He collisions

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Rovibrational quenching of BH in ultracold³He collisions