Calculation of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:math>Subshell Photoabsorption Spectra of Ba,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Ba</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mr

Nuroh, K.; Stott, M. J.; Zaremba, E.

doi:10.1103/physrevlett.49.862

Cited by 73 publications

(12 citation statements)

References 10 publications

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“…TD-DFT was first proposed by Ando [19] in the 1970s. Despite subsequent development and application to atoms [20][21][22] and solids [23,24], TD-DFT has only recently been applied to molecules. The first substantial molecular calculations were published in the mid to late 1990s [25,26].…”

Section: Computational Detailsmentioning

confidence: 99%

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x = 1–4)

Hashikawa

Kawasaki

Waterland

et al. 2004

Journal of Fluorine Chemistry

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Section: Computational Detailsmentioning

confidence: 99%

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x = 1–4)

Hashikawa

Kawasaki

Waterland

et al. 2004

Journal of Fluorine Chemistry

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“…Applications have been primarily to calculating photoabsorption cross sections of atoms 11,12 above or near the true ionization threshold, and to modeling ͑often within sphericalized or jellium models͒ low resolution photodetachment spectra of metal clusters [13][14][15] and surface excitations. 16 This method has also been tried for molecules ͑albeit using only single center expansions͒.…”

Section: Introductionmentioning

confidence: 99%

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Casida

Jamorski

Casida

et al. 1998

The Journal of Chemical Physics

4,783

2,672

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This paper presents an evaluation of the performance of time-dependent density-functional response theory ͑TD-DFRT͒ for the calculation of high-lying bound electronic excitation energies of molecules. TD-DFRT excitation energies are reported for a large number of states for each of four molecules: N 2 , CO, CH 2 O, and C 2 H 4 . In contrast to the good results obtained for low-lying states within the time-dependent local density approximation ͑TDLDA͒, there is a marked deterioration of the results for high-lying bound states. This is manifested as a collapse of the states above the TDLDA ionization threshold, which is at Ϫ⑀ HOMO LDA ͑the negative of the highest occupied molecular orbital energy in the LDA͒. The Ϫ⑀ HOMO LDA is much lower than the true ionization potential because the LDA exchange-correlation potential has the wrong asymptotic behavior. For this reason, the excitation energies were also calculated using the asymptotically correct potential of van Leeuwen and Baerends ͑LB94͒ in the self-consistent field step. This was found to correct the collapse of the high-lying states that was observed with the LDA. Nevertheless, further improvement of the functional is desirable. For low-lying states the asymptotic behavior of the exchange-correlation potential is not critical and the LDA potential does remarkably well. We propose criteria delineating for which states the TDLDA can be expected to be used without serious impact from the incorrect asymptotic behavior of the LDA potential.

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“…Previous photoabsorption experiments on Ba, Ba 1 , and Ba 21 [12,13] Ba 1 is similar to that of Ba while the absorption spectrum of Ba 21 is completely different [12], revealing a significant increase of the 4d-oscillator strength for discrete transitions. Among several theoretical approximations [14][15][16][17][18][19][20] proposed to interpret the Ba 21 spectrum multiconfiguration Hartree-Fock calculations [15,16,19] have yielded the best agreement with the experimental results. Recently, a dual laser plasma experiment [21] confirmed the results for Ba 21 .…”

mentioning

confidence: 93%

Absolute Measurements and Theoretical Calculations of Photoionization Cross Sections along the Isonuclear Sequence of Multiply Charged Barium Ions

et al. 2001

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Photoionization of multiply charged ions of the Ba isonuclear sequence up to Ba6+ has been studied in a beam-beam experiment. A very strong increase in the resonance structures was observed when moving from Ba2+ to Ba6+. Absolute values of the photoionization cross sections were measured for Ba2+ and Ba3+ ions. The interpretation of the results is provided using theoretical multiconfiguration Dirac-Fock and relativistic random phase approximation calculations, showing that the collapse of the nf orbitals occurs for Ba4+.

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Calculation of the4dSubshell Photoabsorption Spectra of Ba,Ba+, and

Cited by 73 publications

References 10 publications

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x = 1–4)

Gas phase UV and IR absorption spectra of CxF2x+1CHO (x = 1–4)

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Absolute Measurements and Theoretical Calculations of Photoionization Cross Sections along the Isonuclear Sequence of Multiply Charged Barium Ions

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