Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn
Abstract
A relativistic coupled-cluster version of the Feller-Peterson-Dixon (FPD) composite method was previously used to accurately calculate the first ionization potentials (IP) and electron affinities (EAs) of the post-d, p-block elements Ga–Rn. Complete basis set (CBS) extrapolations including outer-core correlation at the CCSD(T) level of theory were combined with contributions from higher order electron correlation up to CCSDTQ, quantum electrodynamic effects (Lamb shift), and spin-orbit (SO) coupling including the Gaunt contribution. Several methods for including SO were investigated, in which all involved the four-component (4c) Dirac-Coulomb (DC) Hamiltonian. Here, the treatment of SO coupling was the contribution that limited the final accuracy of the present results. In the cases where 4c-DC-CCSD(T) could be reliably used for the SO contributions, the final composite IPs and EAs agreed with the available experimental values to within an unsigned average error of just 0.16 and 0.20 kcal/mol, respectively. In all cases the final IPs and EAs were within 1 kcal/mol of the available experimental values, except for the EAs of the group 13 elements (Ga, In, Tl), where the currently accepted experimental values appear to be too large by as much as 4 kcal/mol. The values predicted in this work, which have estimated uncertainties ofmore »
- Authors:
-
- Washington State Univ., Pullman, WA (United States)
- Publication Date:
- Research Org.:
- Washington State Univ., Pullman, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1526482
- Alternate Identifier(s):
- OSTI ID: 1532585; OSTI ID: 1657545
- Grant/Contract Number:
- SC0008501
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 2; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Quantum electrodynamic effects; Spin-orbit interactions; Lamb shift; Coupled-cluster methods; Ions and properties; Correlation-consistent basis sets; Electronic correlation
Citation Formats
Peterson, Kirk A., and Finney, Brian A. Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn. United States: N. p., 2019.
Web. doi:10.1063/1.5110174.
Peterson, Kirk A., & Finney, Brian A. Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn. United States. https://doi.org/10.1063/1.5110174
Peterson, Kirk A., and Finney, Brian A. Tue .
"Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn". United States. https://doi.org/10.1063/1.5110174. https://www.osti.gov/servlets/purl/1526482.
@article{osti_1526482,
title = {Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga-Kr, In-Xe, and Tl-Rn},
author = {Peterson, Kirk A. and Finney, Brian A.},
abstractNote = {A relativistic coupled-cluster version of the Feller-Peterson-Dixon (FPD) composite method was previously used to accurately calculate the first ionization potentials (IP) and electron affinities (EAs) of the post-d, p-block elements Ga–Rn. Complete basis set (CBS) extrapolations including outer-core correlation at the CCSD(T) level of theory were combined with contributions from higher order electron correlation up to CCSDTQ, quantum electrodynamic effects (Lamb shift), and spin-orbit (SO) coupling including the Gaunt contribution. Several methods for including SO were investigated, in which all involved the four-component (4c) Dirac-Coulomb (DC) Hamiltonian. Here, the treatment of SO coupling was the contribution that limited the final accuracy of the present results. In the cases where 4c-DC-CCSD(T) could be reliably used for the SO contributions, the final composite IPs and EAs agreed with the available experimental values to within an unsigned average error of just 0.16 and 0.20 kcal/mol, respectively. In all cases the final IPs and EAs were within 1 kcal/mol of the available experimental values, except for the EAs of the group 13 elements (Ga, In, Tl), where the currently accepted experimental values appear to be too large by as much as 4 kcal/mol. The values predicted in this work, which have estimated uncertainties of ±0.5 kcal/mol, are 5.25 (Ga), 7.69 (In), and 7.39 (Tl) kcal/mol. For the EAs of Po and At, which do not have experimental values, the current calculations predict values of 34.2 and 55.8 kcal/mol with estimated uncertainties of ±0.6 and ±0.3 kcal/mol, respectively.},
doi = {10.1063/1.5110174},
journal = {Journal of Chemical Physics},
number = 2,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}
Web of Science
Figures / Tables:

Works referenced in this record:
New measurements of the Se I resonance lines
journal, August 1977
- Lindgren, B.; Palenius, H. P.
- Solar Physics, Vol. 53, Issue 2
The influence of hyperfine structure on the determination of the ionisation potential of Tl I
journal, March 1985
- Baig, M. A.; Connerade, J. P.
- Journal of Physics B: Atomic and Molecular Physics, Vol. 18, Issue 6
Spectra of ^208Po and the Hyperfine Structure of ^209Po*
journal, January 1966
- Charles, G. W.
- Journal of the Optical Society of America, Vol. 56, Issue 10
Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6 ‐manifold of an embedded EuO 9− 6 cluster
journal, February 1992
- Visser, O.; Visscher, L.; Aerts, P. J. C.
- The Journal of Chemical Physics, Vol. 96, Issue 4
The full CCSDT model for molecular electronic structure
journal, June 1987
- Noga, Jozef; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 86, Issue 12
Ionization potentials and electron affinities of the superheavy elements 115–117 and their sixth-row homologues Bi, Po, and At
journal, February 2015
- Borschevsky, A.; Pašteka, L. F.; Pershina, V.
- Physical Review A, Vol. 91, Issue 2
Electron affinities of At and its homologous elements Cl, Br, and I
journal, November 2018
- Si, R.; Fischer, C. Froese
- Physical Review A, Vol. 98, Issue 5
Energetic Properties and Electronic Structure of [Si,N,S] and [Si,P,S] Isomers
journal, March 2016
- Finney, Brian; Fang, Zongtang; Francisco, Joseph S.
- The Journal of Physical Chemistry A, Vol. 120, Issue 10
Is near-“spectroscopic accuracy” possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga–Kr
journal, April 2013
- DeYonker, Nathan J.; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 138, Issue 16
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations
journal, January 1991
- Kucharski, Stanislaw A.; Bartlett, Rodney J.
- Theoretica Chimica Acta, Vol. 80, Issue 4-5
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
journal, June 1986
- Hess, Bernd A.
- Physical Review A, Vol. 33, Issue 6
High-resolution determination of the electron affinity of fluorine and bromine using crossed ion and laser beams
journal, October 1989
- Blondel, C.; Cacciani, P.; Delsart, C.
- Physical Review A, Vol. 40, Issue 7
Coupled cluster theory for high spin, open shell reference wave functions
journal, October 1993
- Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim
- The Journal of Chemical Physics, Vol. 99, Issue 7
Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996
- Martin, Jan M. L.
- Chemical Physics Letters, Vol. 259, Issue 5-6
Vacuum-ultraviolet spectroscopy of Xe: Hyperfine splittings, isotope shifts, and isotope-dependent ionization energies
journal, August 2001
- Brandi, F.; Velchev, I.; Hogervorst, W.
- Physical Review A, Vol. 64, Issue 3
Intra-cavity photodetachment microscopy and the electron affinity of germanium
journal, May 2015
- Bresteau, D.; Babilotte, Ph; Drag, C.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 12
Higher excitations in coupled-cluster theory
journal, August 2001
- Kállay, Mihály; Surján, Péter R.
- The Journal of Chemical Physics, Vol. 115, Issue 7
Spin-Orbit Coupling versus the VSEPR Method: On the Possibility of a Nonplanar Structure for the Super-Heavy Noble Gas Tetrafluoride (118)F4
journal, January 1999
- Nash, Clinton S.; Bursten, Bruce E.
- Angewandte Chemie International Edition, Vol. 38, Issue 1-2
Bound, odd-parity Rydberg spectra of Sb i: 5s^25p^2np and 5s^25p^2nf series for J = 1/2, 3/2, and 5/2
journal, January 1986
- Beigang, R.; Wynne, J. J.
- Journal of the Optical Society of America B, Vol. 3, Issue 7
Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974
- Douglas, Marvin; Kroll, Norman M.
- Annals of Physics, Vol. 82, Issue 1
Ground and excited states of Ne 2 and Ne2+. I. Potential curves with and without spin‐orbit coupling
journal, October 1974
- Cohen, James S.; Schneider, Barry
- The Journal of Chemical Physics, Vol. 61, Issue 8
Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
journal, December 1997
- Visscher, Lucas
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 98, Issue 2-3
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
journal, February 2007
- Iliaš, Miroslav; Saue, Trond
- The Journal of Chemical Physics, Vol. 126, Issue 6
Electron affinities of boron, aluminum, gallium, indium, and thallium
journal, December 1997
- Eliav, Ephraim; Ishikawa, Yasuyuki; Pyykkö, Pekka
- Physical Review A, Vol. 56, Issue 6
The coupled‐cluster single, double, triple, and quadruple excitation method
journal, September 1992
- Kucharski, Stanislaw A.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 97, Issue 6
On the performance of approximate spin–orbit Hamiltonians in light conjugated molecules: the fine-structure splitting of HC6H+, NC5H+, and NC4N+
journal, November 1999
- Tatchen, Jörg; Marian, Christel Maria
- Chemical Physics Letters, Vol. 313, Issue 1-2
Laser-photodetachment-electron spectroscopy of
journal, March 2000
- Carpenter, D. L.; Covington, A. M.; Thompson, J. S.
- Physical Review A, Vol. 61, Issue 4
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005
- Karton, Amir; Martin, Jan M. L.
- Theoretical Chemistry Accounts, Vol. 115, Issue 4
Measurement of the first ionization potential of astatine by laser ionization spectroscopy
journal, May 2013
- Rothe, S.; Andreyev, A. N.; Antalic, S.
- Nature Communications, Vol. 4, Issue 1
Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
journal, November 2010
- Peterson, Kirk A.; Yousaf, Kazim E.
- The Journal of Chemical Physics, Vol. 133, Issue 17
Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton †
journal, November 2007
- DeYonker, Nathan J.; Peterson, Kirk A.; Wilson, Angela K.
- The Journal of Physical Chemistry A, Vol. 111, Issue 44
Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
journal, August 2000
- Metz, Bernhard; Stoll, Hermann; Dolg, Michael
- The Journal of Chemical Physics, Vol. 113, Issue 7
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
journal, April 2012
- Feller, David; Peterson, Kirk A.; Dixon, David A.
- Molecular Physics, Vol. 110, Issue 19-20
Revision of the Douglas-Kroll transformation
journal, June 1989
- Jansen, Georg; Hess, Bernd A.
- Physical Review A, Vol. 39, Issue 11
Energy Levels of Germanium, Ge I through Ge XXXII
journal, September 1993
- Sugar, Jack; Musgrove, Arlene
- Journal of Physical and Chemical Reference Data, Vol. 22, Issue 5
A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988
- Scuseria, Gustavo E.; Schaefer, Henry F.
- Chemical Physics Letters, Vol. 152, Issue 4-5
Absorption spectrum of Bi I in the 2022- to 1307-Å region
journal, January 1989
- Mathews, C. Weldon; Ginter, M. L.; Brown, C. M.
- Journal of the Optical Society of America B, Vol. 6, Issue 9
Accurate electron affinity of Pb and isotope shifts of binding energies of Pb −
journal, August 2016
- Chen, Xiaolin; Ning, Chuangang
- The Journal of Chemical Physics, Vol. 145, Issue 8
Passing the one-billion limit in full configuration-interaction (FCI) calculations
journal, June 1990
- Olsen, Jeppe; Jørgensen, Poul; Simons, Jack
- Chemical Physics Letters, Vol. 169, Issue 6
New version: Grasp2K relativistic atomic structure package
journal, September 2013
- Jönsson, P.; Gaigalas, G.; Bieroń, J.
- Computer Physics Communications, Vol. 184, Issue 9
Exact two-component Hamiltonians revisited
journal, July 2009
- Liu, Wenjian; Peng, Daoling
- The Journal of Chemical Physics, Vol. 131, Issue 3
Pulsed photodetachment microscopy and the electron affinity of iodine
journal, May 2009
- Peláez, R. J.; Blondel, C.; Delsart, C.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, Issue 12
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
journal, March 2006
- Fleig, Timo; Jensen, Hans Jørgen Aa.; Olsen, Jeppe
- The Journal of Chemical Physics, Vol. 124, Issue 10
Theoretical study of the negative ions of boron, aluminum, gallium, indium, and thallium
journal, March 1997
- Wijesundera, W. P.
- Physical Review A, Vol. 55, Issue 3
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements
journal, December 2003
- Peterson, Kirk A.; Figgen, Detlev; Goll, Erich
- The Journal of Chemical Physics, Vol. 119, Issue 21
Electron affinity of arsenic and the fine structure of measured using infrared photodetachment threshold spectroscopy
journal, July 2009
- Walter, C. W.; Gibson, N. D.; Field, R. L.
- Physical Review A, Vol. 80, Issue 1
Accurate calculation of the electron affinities of the group-13 atoms
journal, October 1992
- Arnau, Ferran; Mota, Fernando; Novoa, Juan J.
- Chemical Physics, Vol. 166, Issue 1-2
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post- d group 13–15 elements
journal, December 2003
- Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 119, Issue 21
Electron affinity of tin measured by photodetachment microscopy
journal, June 2013
- Vandevraye, M.; Drag, C.; Blondel, C.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 46, Issue 12
Dye laser study of the np 2P12,32 Rydberg series in neutral gallium and indium atoms
journal, August 1982
- Neijzen, J. H. M.; Dönszelmann, A.
- Physica B+C, Vol. 114, Issue 2
Electron affinity of Bi using infrared laser photodetachment threshold spectroscopy
journal, July 2001
- Bilodeau, René C.; Haugen, Harold K.
- Physical Review A, Vol. 64, Issue 2
Arc Spectrum of Lead*
journal, January 1968
- Wood, David R.; Andrew, Kenneth L.
- Journal of the Optical Society of America, Vol. 58, Issue 6
Rydberg series of krypton excited from the 5p[ 3 / 2 ] 1,2 states
journal, September 1994
- Yoon, S.; Glab, W. L.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 27, Issue 18
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal, January 2012
- Peterson, Kirk A.; Feller, David; Dixon, David A.
- Theoretical Chemistry Accounts, Vol. 131, Issue 1
Absorption spectrum of Sn i between 1580 and 2040 Å
journal, January 1977
- Brown, C. M.; Tilford, S. G.; Ginter, Marshall L.
- Journal of the Optical Society of America, Vol. 67, Issue 5
Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements
journal, September 2012
- Höfener, Sebastian; Ahlrichs, Reinhart; Knecht, Stefan
- ChemPhysChem, Vol. 13, Issue 17
Slow electron elastic scattering cross sections for In, Tl, Ga and At atoms
journal, February 2012
- Felfli, Z.; Msezane, A. Z.; Sokolovski, D.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 45, Issue 4
Spin−Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118
journal, January 1999
- Nash, Clinton S.; Bursten, Bruce E.
- The Journal of Physical Chemistry A, Vol. 103, Issue 3
The electron affinity of tellurium
journal, October 1996
- Haeffler, Gunnar; Klinkmüller, Andreas E.; Rangell, Jonas
- Zeitschrift f�r Physik D Atoms, Molecules and Clusters, Vol. 38, Issue 3
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
journal, December 2013
- Bross, David H.; Peterson, Kirk A.
- Theoretical Chemistry Accounts, Vol. 133, Issue 2
The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
journal, October 1990
- Watts, John D.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 93, Issue 8
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
journal, February 1994
- Dyall, Kenneth G.
- The Journal of Chemical Physics, Vol. 100, Issue 3
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004
- Reiher, Markus; Wolf, Alexander
- The Journal of Chemical Physics, Vol. 121, Issue 22
Autoionized Series in the Arc Spectrum of Arsenic
journal, July 1971
- Bhatia, K. S.; Jones, W. E.
- Canadian Journal of Physics, Vol. 49, Issue 13
Binding Energies in Atomic Negative Ions: II
journal, July 1985
- Hotop, H.; Lineberger, W. C.
- Journal of Physical and Chemical Reference Data, Vol. 14, Issue 3
Single- and Multiphoton Infrared Laser Spectroscopy of : A Case Study
journal, November 1997
- Scheer, Michael; Haugen, Harold K.; Beck, Donald R.
- Physical Review Letters, Vol. 79, Issue 21
A fifth-order perturbation comparison of electron correlation theories
journal, May 1989
- Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A.
- Chemical Physics Letters, Vol. 157, Issue 6
Importance of Intersystem Crossing in the S( 3 P, 1 D) + H 2 → SH + H Reaction †
journal, October 2004
- Maiti, Biswajit; Schatz, George C.; Lendvay, György
- The Journal of Physical Chemistry A, Vol. 108, Issue 41
Analysis of the spectrum of neutral atomic bromine (Br I)
journal, November 1963
- Tech, Jack L.
- Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 67A, Issue 6
Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
journal, March 2003
- Pyykk , Pekka; Zhao, Li-Bo
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 8
One-photon laser spectroscopy of the np and nf Rydberg series in xenon
journal, January 1985
- Knight, R. D.; Wang, Liang-guo
- Journal of the Optical Society of America B, Vol. 2, Issue 7
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
journal, August 2003
- Fleig, Timo; Olsen, Jeppe; Visscher, Lucas
- The Journal of Chemical Physics, Vol. 119, Issue 6
Electron affinity of selenium measured by photodetachment microscopy
journal, January 2012
- Vandevraye, Mickaël; Drag, Cyril; Blondel, Christophe
- Physical Review A, Vol. 85, Issue 1
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
journal, June 1993
- Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 11
Electron affinity of indium and the fine structure of In measured using infrared photodetachment threshold spectroscopy
journal, September 2010
- Walter, C. W.; Gibson, N. D.; Carman, D. J.
- Physical Review A, Vol. 82, Issue 3
Electron Affinities of the Heavy Elements
journal, May 1969
- Zollweg, R. J.
- The Journal of Chemical Physics, Vol. 50, Issue 10
Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
journal, November 1996
- Visscher, Lucas; Lee, Timothy J.; Dyall, Kenneth G.
- The Journal of Chemical Physics, Vol. 105, Issue 19
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
journal, April 1999
- Wilson, Angela K.; Woon, David E.; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 110, Issue 16
Laser photodetachment electron spectrometry of
journal, April 1998
- Williams, W. W.; Carpenter, D. L.; Covington, A. M.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 8
A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl - application to Tl X ( X = F, Cl, Br, I)
journal, May 2000
- Metz, Bernhard; Schweizer, Marcus; Stoll, Hermann
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 104, Issue 1
�ber das Bogenspektrum der Radiumemanation
journal, November 1933
- Rasmussen, Ebbe
- Zeitschrift f�r Physik, Vol. 80, Issue 11-12
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008
- Feller, David; Peterson, Kirk A.; Dixon, David A.
- The Journal of Chemical Physics, Vol. 129, Issue 20
Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
journal, December 2001
- Visscher, Lucas; Eliav, Ephraim; Kaldor, Uzi
- The Journal of Chemical Physics, Vol. 115, Issue 21
Electron affinities of At and its homologous elements Cl, Br, and I
text, January 2019
- Si, R.; Fischer, C. Froese
- arXiv
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
text, January 2005
- Karton, Amir; Martin, Jan M. L.
- arXiv
Works referencing / citing this record:
Erratum: “Beyond chemical accuracy in the heavy p-block: The first ionization potentials and electron affinities of Ga–Kr, In–Xe, and Tl–Rn” [J. Chem. Phys. 151, 024303 (2019)]
journal, October 2019
- Finney, Brian A.; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 151, Issue 15
Electron affinity of gallium and fine structure of : Experiment and theory
journal, November 2019
- Gibson, N. D.; Walter, C. W.; Crocker, C.
- Physical Review A, Vol. 100, Issue 5
Figures / Tables found in this record: