Pseudopotential calculations of alkali interactions

doi:10.1016/0009-2614(70)80162-2

Chemical Physics Letters

Volume 7, Issue 5, 1 December 1970, Pages 517-520

https://doi.org/10.1016/0009-2614(70)80162-2 Get rights and content

Abstract

Several forms of pseudopotential are presented for the valence electron in lithium and sodium. These potentials are used to calculate potential energy curves for Li⁺₂ and Li₂. Comparison with ab initio calculations confirms the usefulness of the pseudopotential technique.

References (14)

J.D. Weeks et al.
Advan. Chem. Phys.
(1969)
J.G. Phillips et al.
Phys. Rev.
(1959)
J.G. Phillips et al.
Phys. Rev.
(1960)
W.A. Harrison
(1966)
L. Szasz et al.
J. Chem. Phys.
(1966)
L. Szasz et al.
J. Chem. Phys.
(1968)
L.R. Kahn et al.
Chem. Phys. Letters
(1968)
L. Szasz et al.
J. Chem. Phys.
(1965)
J. Callaway et al.
Phys. Rev.
(1969)
G. Simons et al.
J. Chem. Phys.
(1970)
W.A. Bingel et al.
Acta Phys. Acad. Sci. Hung.
(1969)
W. Kutzelnigg
Chem. Phys. Letters
(1970)
E.S. Giulano et al.
Nuovo Cimento B
(1969)
M.J. Seaton
Montly Notices Roy. Astron. Soc.
(1958)

There are more references available in the full text version of this article.

Cited by (36)

Asymptotic theory for the 2∑u Van der Waals potentials of alkali dimer cations
1998, Chemical Physics Letters
The $^{2} ∑ u$ state Van der Waals potentials of alkali dimer cations Li₂⁺, Na₂⁺, K₂⁺, Rb₂⁺ and Cs₂⁺ are calculated from the asymptotic exchange and polarization energies. The potentials of all these systems are generated by the same analytical formula with parameters depending only on the properties of the atomic constituents. The results agree with accurate CI calculations. The dipole–dipole–quadrupole hyperpolarizability for these systems is large and it is necessary to include this third-order term in the polarization energy for an accurate determination of the potential. However, the overlap correction and the damping of the induction series, although conceptually important, have only a minor effect.
Quantum chemistry of coordination compounds
1992, Coordination Chemistry Reviews
Model-Potential Methods
1989, Advances in Atomic and Molecular Physics
The model-potential method is used widely in calculations of both bound-state and continuum state properties of both atomic and molecular systems. Model-potential energies of high accuracy for two-electron systems can be obtained though not of as high accuracy as very refined ab initio calculations for small systems. Model-potential methods have the advantage that the computations are relatively straight-forward and inexpensive, even for large systems, and they allow accurate predictions for Rydberg levels. The model-potential approach can provide estimates of the positions and widths of doubly-excited autoionizing resonances. Oscillator strengths or, equivalently, transition probabilities, have many important applications, for example, in deducing relative abundances in plasmas from the observed emission. Transition probabilities may be combined to give a radiative lifetime for an excited state. Use of the unmodified dipole operator gives good agreement with experiment near threshold but seriously underestimates the cross section above the minimum. Introducing the core-polarization correction to the dipole matrix element lowers the cross section at threshold but leads to a substantial increase above the minimum.
A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds
1982, Chemical Physics Letters
Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters
1981, Surface Science
We perform self-consistent pseudopotential calculations for the neutral clusters Li_n, Na_nand the singly ionized clusters Li_n⁺, Na_n⁺ with n ⩽ 4. We find the equilibrium geometries, and calculate the binding energies and the ionization potentials. Our results show good agreement with the existing experimental data and the available results of much more elaborate configuration interaction calculations.
Ab initio calculations of the electronic structure and the vibrational spectra of the X 2Σ+<inf>g</inf>, 2Σ+<inf>u</inf>, A 2Π<inf>u</inf> and 2Π<inf>g</inf> states of Li+<inf>2</inf>
1979, Chemical Physics Letters

View all citing articles on Scopus

¹: Most of this work was carried out at the University of Texas at Austin. The author is grateful to that university for the provision of free computer time.

View full text

Article preview

Chemical Physics Letters

Abstract

References (14)

Advan. Chem. Phys.

Phys. Rev.

Phys. Rev.

J. Chem. Phys.

J. Chem. Phys.

Chem. Phys. Letters

J. Chem. Phys.

Phys. Rev.

J. Chem. Phys.

Acta Phys. Acad. Sci. Hung.

Chem. Phys. Letters

Nuovo Cimento B

Montly Notices Roy. Astron. Soc.

Cited by (36)

Asymptotic theory for the <sup>2</sup>∑u Van der Waals potentials of alkali dimer cations

Quantum chemistry of coordination compounds

Model-Potential Methods

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters

Ab initio calculations of the electronic structure and the vibrational spectra of the X <sup>2</sup>Σ<sup>+</sup><inf>g</inf>, <sup>2</sup>Σ<sup>+</sup><inf>u</inf>, A <sup>2</sup>Π<inf>u</inf> and <sup>2</sup>Π<inf>g</inf> states of Li<sup>+</sup><inf>2</inf>