The European Physical Journal D

Correlated wave functions to approach the bound excited states of Li- and Be-

F. J. Gálvez, Enrique Buendía, A. Sarsa

Published Jun 14, 2006• 2 citations

Publisher

DOI: 10.1140/epjd/e2006-00137-8

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The European Physical Journal D

Correlated wave functions to approach the bound excited states of Li- and Be-

F. J. Gálvez, Enrique Buendía, A. Sarsa

Published Jun 14, 2006• 2 citations

Publisher

DOI: 10.1140/epjd/e2006-00137-8

Related papers

Correlated Ground-State Wavefunctions

WORLD SCIENTIFIC eBooksOct 1, 20120 citations

Excitation Spectra of Bound States with a Pair of Complex Wave Numbers in the Antiferromagnetic Chain

Kazuya Hashimoto, Satoru Kuwajima

Progress of Theoretical PhysicsOct 1, 19822 citations

Correlated Methods for Excited States in Periodic Systems

James D. McClain

Jan 1, 20170 citations

Adiabatic hyperspherical study of weakly bound helium–helium–alkali-metal triatomic systems

Hiroya Suno, Brett D. Esry

$^{4}\mathrm{He}$ ${}_{2}$ --alkali-metal triatomic molecular systems are studied using the adiabatic hyperspherical representation. By adopting the best pairwise He-He and He- $X$ interaction potentials, we search for weakly bound states of $^{4}\mathrm{He}$ ${}_{2}$ $X$ systems with $X={}^{6}$ Li, $^{7}\mathrm{Li}$ , $^{23}\mathrm{Na}$ , $^{39}\mathrm{K}$ , $^{40}\mathrm{K}$ , $^{41}\mathrm{K}$ , $^{85}\mathrm{Rb}$ , $^{87}\mathrm{Rb}$ , and $^{133}\mathrm{Cs}$ . We consider not only zero total angular momentum $J=0$ states, but also $J>0$ states. We find that the $^{4}\mathrm{He}$ ${}_{2}^{6}$ Li and $^{4}\mathrm{He}$ ${}_{2}^{7}$ Li systems each possess two bound states with ${J}^{\ensuremath{\Pi}}={0}^{+}$ symmetry and none with $J>0$ , while the other $^{4}\mathrm{He}$ ${}_{2}$ --alkali-metal species are found to support one ${0}^{+}$ and one ${1}^{\ensuremath{-}}$ bound state. We calculate the bound-state energies of these molecular species and discuss the essential features of the wave functions associated with these bound states.$^{4}\mathrm{He}$${}_{2}$--alkali-metal triatomic molecular systems are studied using the adiabatic hyperspherical representation. By adopting the best pairwise He-He and He-$X$ interaction potentials, we search for weakly bound states of $^{4}\mathrm{He}$${}_{2}$$X$ systems with $X={}^{6}$Li, $^{7}\mathrm{Li}$, $^{23}\mathrm{Na}$, $^{39}\mathrm{K}$, $^{40}\mathrm{K}$, $^{41}\mathrm{K}$, $^{85}\mathrm{Rb}$, $^{87}\mathrm{Rb}$, and $^{133}\mathrm{Cs}$. We consider not only zero total angular momentum $J=0$ states, but also $J>0$ states. We find that the $^{4}\mathrm{He}$${}_{2}^{6}$Li and $^{4}\mathrm{He}$${}_{2}^{7}$Li systems each possess two bound states with ${J}^{\ensuremath{\Pi}}={0}^{+}$ symmetry and none with $J>0$, while the other $^{4}\mathrm{He}$${}_{2}$--alkali-metal species are found to support one ${0}^{+}$ and one ${1}^{\ensuremath{-}}$ bound state. We calculate the bound-state energies of these molecular species and discuss the essential features of the wave functions associated with these bound states.

Physical Review ADec 29, 201024 citations

Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions

Monika Stanke, Jacek Komasa, Dariusz Kędziera +2 more

We have performed very accurate quantum-mechanical calculations for the two lowest $S$ states of the lithium atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed using the variational method, we explicitly included the nuclear motion. The nonrelativistic wave function was expanded in terms of explicitly correlated Gaussian functions. Next, this wave function was used to calculate the leading ${\ensuremath{\alpha}}^{2}$ relativistic correction ($\ensuremath{\alpha}$ is the fine-structure constant) and the ${\ensuremath{\alpha}}^{3}$ QED correction. We also estimated the ${\ensuremath{\alpha}}^{4}$ QED correction by calculating its dominating component. The results obtained with Gaussians are compared with the most accurate results obtained recently with the Hylleraas-type basis functions.We have performed very accurate quantum-mechanical calculations for the two lowest $S$ states of the lithium atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed using the variational method, we explicitly included the nuclear motion. The nonrelativistic wave function was expanded in terms of explicitly correlated Gaussian functions. Next, this wave function was used to calculate the leading ${\ensuremath{\alpha}}^{2}$ relativistic correction ($\ensuremath{\alpha}$ is the fine-structure constant) and the ${\ensuremath{\alpha}}^{3}$ QED correction. We also estimated the ${\ensuremath{\alpha}}^{4}$ QED correction by calculating its dominating component. The results obtained with Gaussians are compared with the most accurate results obtained recently with the Hylleraas-type basis functions.

Physical Review ANov 14, 200828 citations

Excited States in Hartree-Fock Theory

Antonios Gonis

Computational Materials ScienceJan 1, 20210 citations

^{4}\mathrm{He}

{}_{2}

--alkali-metal triatomic molecular systems are studied using the adiabatic hyperspherical representation. By adopting the best pairwise He-He and He-

X

interaction potentials, we search for weakly bound states of

^{4}\mathrm{He}

{}_{2}

X

systems with

X={}^{6}

Li,

^{7}\mathrm{Li}

^{23}\mathrm{Na}

^{39}\mathrm{K}

^{40}\mathrm{K}

^{41}\mathrm{K}

^{85}\mathrm{Rb}

^{87}\mathrm{Rb}

, and

^{133}\mathrm{Cs}

. We consider not only zero total angular momentum

J=0

states, but also

J>0

states. We find that the

^{4}\mathrm{He}

{}_{2}^{6}

Li and

^{4}\mathrm{He}

{}_{2}^{7}

Li systems each possess two bound states with ${J}^{\ensuremath{\Pi}}={0}^{+}$ symmetry and none with

J>0

, while the other

^{4}\mathrm{He}

{}_{2}

--alkali-metal species are found to support one

{0}^{+}

and one ${1}^{\ensuremath{-}}$ bound state. We calculate the bound-state energies of these molecular species and discuss the essential features of the wave functions associated with these bound states.

We have performed very accurate quantum-mechanical calculations for the two lowest

S

states of the lithium atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed using the variational method, we explicitly included the nuclear motion. The nonrelativistic wave function was expanded in terms of explicitly correlated Gaussian functions. Next, this wave function was used to calculate the leading ${\ensuremath{\alpha}}^{2}$ relativistic correction ($\ensuremath{\alpha}$ is the fine-structure constant) and the ${\ensuremath{\alpha}}^{3}$ QED correction. We also estimated the ${\ensuremath{\alpha}}^{4}$ QED correction by calculating its dominating component. The results obtained with Gaussians are compared with the most accurate results obtained recently with the Hylleraas-type basis functions.