Topic
LiHe
About: LiHe is a research topic. Over the lifetime, 41 publications have been published within this topic receiving 670 citations.
Papers
TL;DR: In this article, Hartree-Fock interaction energy curves have been calculated for the X 2Σ+, A 2Π, and B 2 Σ+ states of neutral LiHe and NaHe as well as for the ground state X 1Σ+ ions over a range of distances from 3 to 10 a.u.
Abstract: Hartree–Fock interaction energy curves have been calculated for the X 2Σ+, A 2Π, and B 2Σ+ states of neutral LiHe and NaHe as well as for the ground state X 1Σ+ ions over a range of distances from 3 to 10 a.u. Since it is intended to apply these results to scattering problems, the variation of the dipole and quadrupole moments and the electronic transition probabilities with internuclear distance were also obtained. Both Slater‐type functions and Gaussian‐type functions were used as variational trial functions with the intention of gauging the efficacy of the Gaussian basis. Except for situations involving small energy minima the Gaussian basis yielded results accurate relative to the Slater basis. The features of the Hartree–Fock interaction energy curves can be summarized as follows:(1) The X 2Σ+ interaction energy is purely repulsive for both molecules to the accuracy of the present calculation.(2) The A 2Π and X 1Σ+ curves are strikingly similar for both Li and Na confirming the penetration of the He ...
139 citations
TL;DR: In this paper, the interaction potentials of the low-lying states of the molecules LiHe and NaHe are calculated by a model potential method and used in the impact approximation to derive the widths and the shifts of the lithium and sodium resonance lines in helium gas.
Abstract: The interaction potentials of the low-lying states of the molecules LiHe and NaHe are calculated by a model potential method and used in the impact approximation to derive the widths and the shifts of the lithium and sodium resonance lines in helium gas. The widths are about three times larger than those given by the conventional van der Waals broadening formula. Expressions are obtained for the cross sections for fine-structure and depolarizing transitions in the elastic approximation. The resulting cross sections are in satisfactory agreement with experimental data and with more elaborate calculations.
37 citations
TL;DR: In this paper, the potential curves for the Rydberg states of the LiHe diatomic have been calculated in the ab initio SCF and CEPA approximations up to the 5s state.
Abstract: Potential curves for the Rydberg states of the LiHe diatomic have been calculated in the ab initio SCF and CEPA approximations (including electron correlation effects) up to the 5s state. The authors present results for potential wells and barriers, quantum defect functions, dissociation energies, vibration levels and oscillator strength functions. The last are used to predict the broadening of some emission and absorption lines of Li atoms under He gas pressure and well as a number of satellite structures in the Li absorption spectrum between 670 and 260 nm.
36 citations
TL;DR: In this paper, a series of correlation-consistent basis sets were employed to examine the properties of the LiHe system in the X 2 Σ+, B 2Σ+, and A 2 Π states as a function of the basis set size.
Abstract: Employing a series of correlation-consistent basis sets, we have examined the properties of the LiHe system in the X 2Σ+, B 2Σ+, and the A 2Π states as a function of the basis set size. In our largest basis set, aug(Li+He)-cc-pCV5Z, our BSSE-corrected results are in complete agreement with existing experimental findings. In the largest basis sets, we have also examined the binding properties and geometry of the triatomic species LiHe2 proven to be quasilinear with a A 2B1 → A 2Πu inversion barrier of 32 cm-1.
25 citations
TL;DR: In this article, the MP2/6-311+G(3df, 3pd) method was used for stable complexes with n = 1, 2, 3, 4.
Abstract: The LiHe+
n
, the NaHe+
n
, and the MgHe+
n
complexes with n=1, 2, 3, 4 were studied using ab initio calculations with the MP2/6-311+G(3df, 3pd) method. The complexes are found to be stable. For the n=1 complexes, previous results were available and the calculations performed are in good agreement with those results. This lends credibility to the results obtained for the complexes with higher n.
24 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2020 | 2 |
| 2019 | 2 |
| 2018 | 1 |
| 2015 | 1 |
| 2014 | 2 |
| 2013 | 4 |