Electron affinity of Li: A state-selective measurement

Haeffler, Gunnar; Hanstorp, Dag; Kiyan, Igor Yu.; Klinkmüller, Andreas E.; Ljungblad, U.; Pegg, D. J.

doi:10.1103/physreva.53.4127

Cited by 80 publications

(52 citation statements)

References 20 publications

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“…To obtain the final EA value we added the QED corrections calculated by Pachucki and Komasa to our result. The value of EA we got agrees well with the most recent experimental result of Haeffler et al 25 …”

Section: Discussionsupporting

confidence: 81%

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Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

Stanke¹,

Kędziera²,

Bubin³

et al. 2007

The Journal of Chemical Physics

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Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of 7 Li and 7 Li − . The nuclear motion has been explicitly included in the calculations ͑i.e., they have been done without assuming the Born-Oppenheimer ͑BO͒ approximation͒. An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li − . The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass ͑non-BO͒ wave functions were used to calculate the ␣ 2 relativistic corrections ͑␣ =1/c͒. With those corrections and the ␣ 3 and ␣ 4 corrections taken from Pachucki and Komasa ͓J. Chem. Phys. 125, 204304 ͑2006͔͒, the electron affinity ͑EA͒ of 7 Li was determined. It agrees very well with the most recent experimental EA.

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Section: Discussionsupporting

confidence: 81%

“…With those corrections, our EA of Li equals to 4984.9867 cm −1 . This result agrees very well with the EA 25 Finally, we found that it interesting to examine how the EA converges with the number of functions in the basis set. The pertinent information is presented in Table III.…”

Section: Resultssupporting

confidence: 74%

Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

Stanke¹,

Kędziera²,

Bubin³

et al. 2007

The Journal of Chemical Physics

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“…All the other reference values a−g are experimental data [36][37][38][39][40][41]. b References [36,37].…”

Section: Test Calculationsmentioning

confidence: 99%

“…EC in Table I means the value calculated by the EOM coupled cluster singles and doubles (EOM-CCSD) with aug-cc-pV5Z basis set using Gaussian 09 [35]. References [36][37][38][39][40][41][42][43][44][45] are all experimental data. We find good agreements between the EQP energies of the forward (→) electron absorption process and the backward (←) electron release process.…”

Section: Test Calculationsmentioning

confidence: 99%

A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates

Ohno

Ono

Isobe

2017

The Journal of Chemical Physics

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The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined together with the QP wave functions, which are not orthonormal and even not linearly independent but somewhat similar to the normal spin orbitals in the theory of the configuration interaction, by self-consistently solving the QP equation coupled with the equation for the self-energy. The electron density, kinetic and all interaction energies can be calculated using the QP wave functions. We prove in a simple way that the PE/IPE spectroscopy and therefore this QP theory can be applied to an arbitrary initial excited eigenstate. In this proof, we show that the energy-dependence of the self-energy is not an essential difficulty, and the QP picture holds exactly if there is no relaxation mechanism in the system. The validity of the present theory for some initial excited eigenstates is tested using the one-shot GW approximation for several atoms and molecules. * ohno@ynu.ac.jp

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“…It was then suggested to attempt more precise experiments on other negative ions, with S − as a possible candidate, or to investigate "few-electron" systems, like Li − , for which more accurate calculations could be performed. In this line, a new determination of the Li electron affinity has been reported by Haeffler et al [13] using a state selective photodetachment spectroscopic method but the measurements were unfortunately limited to the 7 Li isotope, shedding no light on the isotope shift in the electron affinity. A satisfactory agreement between theory and observation was found for the isotope shift in the oxygen electron affinity.…”

Section: Introductionmentioning

confidence: 99%

Isotope shift in the electron affinity of beryllium

Nemouchi¹,

Taleb²,

Godefroid³

2004

J. Phys. B: At. Mol. Opt. Phys.

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Abstract. The study of the isotope shift in the electron affinity is interesting for probing correlation effects. Experiments that allow this property to be measured are rare, being difficult to realize, while accurate calculations remain a challenge for atomic theory. The present work focuses on the theoretical estimation of the isotope shift in the electron affinity of Be (2s2p 3 P o ), using correlated electronic wave functions obtained from multiconfiguration Hartree-Fock (MCHF) and interaction configuration (CI) variational calculations. The reliability of the correlation models is assessed from a comparison between the observed and theoretical electron affinies, and between theoretical isotope shift values for the 2s2p 3 P o − 2s 2 1 S transition of neutral beryllium. The sign and the magnitude of the difference between the mass polarization term expectation values obtained for the neutral atom and the negative ion are such that the resulting isotope shift in the electron affinity is "anomalous", corresponding to a smaller electron affinity for the heavier isotope.

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Electron affinity of Li: A state-selective measurement

Cited by 80 publications

References 20 publications

Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates

Isotope shift in the electron affinity of beryllium

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