Electron affinities of boron, aluminum, gallium, indium, and thallium

Journal Article · Mon Dec 01 04:00:00 EST 1997 · Physical Review A

DOI:https://doi.org/10.1103/PhysRevA.56.4532· OSTI ID:553055

Eliav, E ^[1]; Ishikawa, Y ^[2]; Pyykkoe, P ^[3]; Kaldor, U ^[1]

---

1. School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)
2. Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)
3. Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FIN-00014, Helsinki (Finland)

The relativistic coupled-cluster method in a large four-component Gaussian-spinor basis is applied to the ionization potentials and electron affinities of group-13 elements B, Al, Ga, In, and Tl. Many shells are correlated (up to 35 electrons for Tl) to account for core effects. Calculated ionization potentials are in excellent agreement (within 0.01{endash}0.05 eV) with experiment. The electron affinities are 0.279 eV for B (experimental 0.277{plus_minus}0.010), 0.427 eV for Al (0.44094{sub {minus}0.00048}{sup +0.00066}), 0.301 eV for Ga (0.30{plus_minus}0.15), 0.419 eV for In (0.30{plus_minus}0.20), and 0.40{plus_minus}0.05 eV for Tl (experimental 0.20{plus_minus}0.20). The first four are in close agreement with recent multiconfiguration Dirac-Fock (MCDF) values; it is shown that the smaller affinity predicted by MCDF for Tl (0.291 eV) is due to the neglect of dynamic correlation, in particular that of the 5d electrons, which has a substantial contribution in this case. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 553055
• Journal Information: Physical Review A, Journal Name: Physical Review A Journal Issue: 6 Vol. 56; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AFFINITY
ALUMINIUM
BORON
CORRECTIONS
GALLIUM
INDIUM
IONIZATION POTENTIAL
THALLIUM