Electron affinity of gallium and fine structure of 
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: Experiment and theory

Gibson, N. D.; Walter, C. W.; Crocker, Clayton; Wang, J.; Nakayama, W.; Yukich, John N.; Eliav, Ephraim; Kaldor, Uzi

doi:10.1103/physreva.100.052512

Cited by 9 publications

(3 citation statements)

References 34 publications

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“…The SO contribution dominates ΔFPD, 57 but it is interesting to note that the improvements to the frozen-core CBS estimates in this work are of the same magnitude as the corrections for using PPs, higher order correlation effects, or QED. In the case of thallium, the difference between the two CBS estimates is greater than the total ΔFPD, but this reflects [58][59][60][61] the agreement between the revised FPD data of this work and experiment is excellent, matching the trends for the other elements investigated.…”

Section: Resultsmentioning

confidence: 48%

“…Subsequently, the EA of astatine has been measured, 58 and more accurate values for gallium and thallium have been determined. [59][60][61] In this work, the goal is not to revisit the effects of higher order correlation, SO Two methods for estimating the HF CBS limit using F12 specific basis sets are described in Sec. III: CBS(T, Q), which uses a CBS extrapolation formula, and QZ + CABS, which relies on the CABS singles correction.…”

Section: Resultsmentioning

confidence: 99%

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Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Hill

2023

Preprint

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New aug-cc-pVnZ-PP-F12 basis sets (n = D, T, Q) for the heavy p-block elements, Ga–Kr, In–Xe, and Tl–Rn, have been developed by augmenting the cc-pVnZ-PP-F12 sets with additional higher angular momentum diffuse functions. These basis sets have been optimized for use in explicitly correlated F12 calculations, and matching auxiliary basis sets for density fitting of conventional and F12 integrals have also been developed. The new sets have been validated with benchmark CCSD(T)-F12b calculations of electron affinities, where an accelerated convergence to the complete basis set limit is evident. The effect of the additional diffuse functions on electron affinities is shown to be comparable to the effect of correlating the outer-core d electrons.

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Section: Resultsmentioning

confidence: 48%

Section: Resultsmentioning

confidence: 99%

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Hill

2023

Preprint

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“…The group 13 elements possess a rather unusual role as a Lewis base in this cluster species. This is attributed to the relatively high (formal) charge of 2– (see Figure b), which they do not easily cope with given their relatively small electron affinities of 0.30 eV (Ga), 0.38 eV (In), and 0.32 eV (Tl), as compared with that of Bi (0.94 eV). − Compensation of this excess charge was shown to occur in different ways. In the Ga–In–Tl series, the Ga atoms have the smallest radius and, thus, accumulate the largest charge density.…”

Section: Resultsmentioning

confidence: 99%

Effect of La³⁺ on the Formation of Endohedral Zintl Clusters Featuring In/Bi Shells

Pan,

Weinert,

Dehnen

2024

Inorg. Chem.

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Investigating the interactions of f-block metal ions with p-block polyanions in multinary cluster compounds is becoming increasingly attractive but remains a challenge in terms of both the synthetic approach and the control of the structures that are formed during the syntheses. So far, two types of reactions were dominant for the formation of corresponding clusters: the reaction of binary anions of p-block elements in 1,2-diamino-ethane (en) solutions or the reaction of organobismuth compounds with corresponding f-block metal complexes in THF. Herein, we report the synthesis of [La@In 2 Bi 11 ] 4− (1) and its doubly μ-Bi-bridged analogue in the doubly4 1 and [K(crypt-222)] 4 2, respectively, achieved by reactions of [InMes 3 ] and [La(C 5 Me 4 H) 3 ] (Mes = mesityl, C 5 Me 4 H = tetramethylcyclopentadienyl) with K 10 Ga 3 Bi 6.65 / crypt-222 (crypt-222 = 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane) in en. In the absence of [La(C 5 Me 4 H) 3 ], the otherwise unchanged reactions afford the anions [Bi 6 (InMes)(InMes 2 )] 3− (3) and [Mes 3 In−InMes 3 ] 2− (4) instead, which can be isolated as their [K(crypt-222)] + salts [K(crypt-222)] 3 3 and [K(crypt-222)] 2 4•tol (tol = toluene), respectively. The {Bi 6 } fragment observed in anion 3 is assumed to be one of the key intermediates not only toward the formation of 1 and 2 but also on the way to more general bismuth rich compounds.

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Accurate electron affinity of Ga and fine structures of its anions

Tang

et al. 2020

The Journal of Chemical Physics

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We report the high-resolution photoelectron spectra of negative gallium anions obtained via the slow-electron velocity-map imaging method. The electron affinity of Ga is determined to be 2429.07(12) cm−1 or 0.301 166(14) eV. The fine structures of Ga are well resolved: 187.31(22) cm−1 or 23.223(27) meV for 3P1 and 502.70(28) cm−1 or 62.327(35) meV for 3P2 above the ground state 3P0, respectively. The photoelectron angular distribution for photodetachment from Ga−(4s24p2 3P0) to Ga(4s25s 2S1/2) is measured. An unexpected perpendicular distribution instead of an isotropic distribution is observed, which is due to a resonance near 3.3780 eV.

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Electron affinity of gallium and fine structure of Ga− : Experiment and theory

Cited by 9 publications

References 34 publications

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Effect of La³⁺ on the Formation of Endohedral Zintl Clusters Featuring In/Bi Shells

Accurate electron affinity of Ga and fine structures of its anions

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Electron affinity of gallium and fine structure of Ga− : Experiment and theory

Cited by 9 publications

References 34 publications

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

Effect of La3+ on the Formation of Endohedral Zintl Clusters Featuring In/Bi Shells

Accurate electron affinity of Ga and fine structures of its anions

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Effect of La³⁺ on the Formation of Endohedral Zintl Clusters Featuring In/Bi Shells