Rotational Analysis of the LiHg 22Π3/2–X2Σ+1/2 (v′ = 0 ← v" = 0, 1, 2) Vibronic Bands

We present the results of large-scale CCSD(T) calculations on the potential energy curves for the ground states of LiHg, NaHg, and KHg. In these calculations, the Hg20+ core is simulated by a pseudopotential which has been adjusted to reproduce experimental excitation and ionization energies of the Hg atom at the coupled-cluster level. Moreover, we apply a weighted multiproperty fitting procedure to determine reliable potentials for LiHg, NaHg, and KHg which reproduce the available experimental results. In the case of LiHg, this best-fit potential is based solely on experimental data and its agreement with our calculated potential supports our computational procedure. For NaHg and KHg the experimental data had to be complemented by theoretical results in order to fix a best-fit potential. Our potentials and those proposed previously are evaluated by comparing calculated scattering cross sections and vibrational energy levels with the available experimental data.

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Probabilities for low-energy small-angle scattering in collisions of neutral particles

Kunc

2006

Phys. Rev. A

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General and analytical expressions for probabilities for center-of-mass scattering into small angles ͑0°ഛ Շ 3°͒ in elastic neutral-neutral collisions with low impact energy ͑0.05 eVՇ E Շ 0.5 eV͒ are derived. Several theories of the differential scattering into the small angles are analyzed in order to establish the most reliable differential cross section for the collisions. The "best" cross section is then used to derive the corresponding ͑analytical͒ scattering probabilities. The approach is used to calculate the absolute values of the small-angle, low-energy differential cross sections and the scattering probabilities for the Li-Hg, Na-Hg, and K-Hg interactions.

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Rotational Analysis of the LiHg 22Π3/2–X2Σ+1/2 (v′ = 0 ← v" = 0, 1, 2) Vibronic Bands

Cited by 5 publications

References 17 publications

Molecular constants of HgLi X 2Σ+ mercury-lithium (1/1)

Molecular constants of HgLi X 2Σ+ mercury-lithium (1/1)

Ground-state potential energy curves of LiHg, NaHg, and KHg revisited

Probabilities for low-energy small-angle scattering in collisions of neutral particles

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