Pith. sign in

REVIEW 2 major objections 5 minor 66 references

The ground state of TlO+ is unbound, while neutral TlO remains bound at about 2.66 eV.

Reviewed by Pith at T0; open to challenge. T0 means a machine referee read the full paper against a public rubric. the ladder, T0–T4 →

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗

T0 review · grok-4.5

2026-07-14 11:07 UTC pith:ACQGN5FM

load-bearing objection Solid first high-level map of TlO/TlO+/TlO− states; the unbound TlO+ claim is direct from the PECs and the work is ready for referees. the 2 major comments →

arxiv 2607.10514 v1 pith:ACQGN5FM submitted 2026-07-12 physics.chem-ph physics.comp-ph

Theoretical study of electronic structure and spectroscopic properties of the TlO molecule

Alexander V. Oleynichenko , Yuriy A. Demidov This is my paper
classification physics.chem-ph physics.comp-ph
keywords thallium monoxideTlOrelativistic Fock-space coupled clusterspin-orbit couplingdissociation energythermochromatographynihoniumsuperheavy elements
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper maps the low-lying electronic states and key energetic properties of thallium monoxide and its ions for the first time at high relativistic accuracy. It finds that neutral TlO is a bound molecule whose ground state is mixed by spin-orbit coupling, while the ground electronic state of the TlO+ cation is purely repulsive and therefore unbound. Dissociation energies, electron affinity, ionization potential, dipole moment and polarizability are reported, and the results are used to interpret how Tl-containing molecules form during gas thermochromatography experiments that also serve as models for the superheavy element nihonium. The unbound character of TlO+ implies that the neutral molecule is more likely to form on a surface than in the gas phase after an ion is neutralized.

Core claim

High-level relativistic Fock-space coupled-cluster calculations that include connected triple excitations show that the ground electronic state of the TlO+ cation is unbound: its low-lying 3Pi and 1Sigma+ components remain repulsive once spin-orbit coupling is taken into account. Neutral TlO, by contrast, is bound, with a dissociation energy of approximately 2.66 eV, an adiabatic electron affinity of 2.03 eV and a vertical ionization potential of 10.16 eV.

What carries the argument

Relativistic Fock-space coupled-cluster theory with full iterative triples (FS-RCCSDT), applied in the 1h0p and 2h0p sectors relative to closed-shell TlO- as the Fermi vacuum, together with thermochemical cycles that recover dissociation energies from computed electron affinities and ionization potentials plus experimental atomic data.

Load-bearing premise

Dissociation energies of the open-shell species cannot be obtained inside the low Fock-space sectors and must be reconstructed from thermochemical cycles that insert experimental atomic electron affinity and ionization potential values.

What would settle it

A laboratory measurement of the TlO+ dissociation energy or a spectroscopic observation of a bound vibrational progression in the cation ground state would directly test the claim that the ground electronic state is unbound.

Watch this falsifier — get emailed when new claim-graph text bears on it.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit.

Referee Report

2 major / 5 minor

Summary. The manuscript reports a systematic relativistic electronic-structure study of TlO, TlO+, and TlO−. Low-lying potential curves and spectroscopic constants are obtained primarily with the Fock-space coupled-cluster method including connected triples (FS-RCCSDT) and an intermediate-Hamiltonian treatment of the 2h0p sector, with cross-checks against two-component DFT/PBE0 and scalar-relativistic CCSD(T)+ΔSO. The central results are that neutral TlO is bound (De ≈ 2.66 eV at FS-RCCSDT) with three low-lying states (X 2Σ+1/2 and the 2Π components) that exhibit an avoided crossing, that TlO− is strongly bound (De ≈ 3.23 eV), and that the ground electronic state of TlO+ is unbound (purely repulsive low-lying 3Π and 1Σ+ components). Vertical IP and adiabatic EA of TlO, dipole moment, and static polarizability components are also reported, and the data are used to discuss possible formation of TlO on gold surfaces in thermochromatography experiments relevant to nihonium chemistry.

Significance. Spectra of TlO and its ions have never been observed, and prior theory is limited to a single composite De estimate and one DFT Re value. The present work supplies the first detailed map of low-lying states for all three charge states, establishes the unbound character of TlO+ from first-principles curves, and provides IP, EA, μ, and α that can be used for adsorption-energy estimates. The FS-RCCSDT protocol (additive triples, counterpoise correction, intermediate Hamiltonian) is a high-level standard for such systems; agreement of IP/EA/De with DFT and CCSD(T)+ΔSO to ~0.2 eV strengthens confidence. The results are directly relevant to ongoing gas-thermochromatography work on Tl and Nh and give a concrete, falsifiable prediction (repulsive TlO+ curves) that can guide future experiments and calculations on NhO.

major comments (2)
  1. Section II and Table II: Dissociation energies of the open-shell species are reconstructed via thermochemical cycles that insert experimental EA(O) and IP(Tl). While this is standard and does not affect the unbound character of TlO+ (which follows directly from the repulsive FS-RCCSDT curves in Fig. 1), the manuscript should quantify the residual uncertainty that arises from the incomplete cancellation of basis-set and correlation errors between De(TlO−), EA(TlO), and the atomic data, or at least state an estimated error bar on De(TlO) and De(TlO−) beyond the ~0.2 eV method-to-method scatter already shown.
  2. Fig. 1 caption and Section III: For TlO+ the FS-RCCSDT curves cannot be continued beyond R ≈ 2.1 Å because of amplitude-equation instability. The claim that the ground state is unbound is therefore based on the short-range repulsive wall and the absence of a minimum inside the accessible region. A short additional check (e.g., FS-RCCSD or intermediate-Hamiltonian continuation to larger R, or a single-point comparison at a larger distance with a different active-space choice) would make the purely repulsive character more robust against the possibility of a shallow long-range well.
minor comments (5)
  1. Table I: Vibrational constants marked with an asterisk are harmonic; the text (Section III) correctly notes that the (1)1/2 state of TlO will be strongly non-adiabatic already at low v. Adding a brief note in the table caption that the listed ωe for (1)1/2 is only a harmonic estimate would avoid misreading.
  2. Section III, paragraph on high-lying states: The approximate Te values obtained in the 0h1p and 1h2p sectors are useful for context, but the estimated uncertainties (0.1 eV and ~0.6 eV) should be stated next to each number in the text for clarity.
  3. Table III: Only FS-RCCSD and DFT/PBE0 dipole moments are given; a CCSD(T)+ΔSO value (or a short statement why it was omitted) would complete the method comparison already used for the energetic quantities.
  4. References: The recent experimental thermochromatography papers on Tl (e.g., Wilson et al. 2025, Serov et al. 2013) are cited; a one-sentence pointer in the introduction to the corresponding Nh experiments would help non-specialist readers see the direct link.
  5. Typographical: In the abstract and several places the cation is written TlO$^+$ while the anion is TlO$^-$; consistent use of the same math-mode style throughout would improve appearance.

Circularity Check

0 steps flagged

No significant circularity: first-principles FS-RCCSDT curves establish unbound TlO+; thermochemical cycles use only external atomic data.

full rationale

The paper's central results (low-lying PECs of TlO/TlO+/TlO-, spectroscopic constants, unbound character of TlO+ ground state) are obtained directly from relativistic FS-RCCSDT (and supporting DFT/CCSD(T)+ΔSO) calculations on the molecular systems themselves (Fig. 1, Table I). Dissociation energies of the open-shell species are reconstructed via thermochemical cycles that insert only well-established experimental atomic values EA(O)=1.46 eV and IP(Tl)=6.11 eV; these are external benchmarks, not fitted molecular parameters, and the paper explicitly notes that De(TlO+) cannot be obtained from the cycle precisely because the curves are repulsive. No quantity is defined in terms of itself, no molecular parameter is fitted and then re-presented as a prediction, and self-citations are confined to methodological infrastructure (GRPPs, FS-RCCSDT implementation, basis-set construction) that does not encode the target molecular results. The derivation chain is therefore self-contained against external atomic data and independent electronic-structure computations.

Axiom & Free-Parameter Ledger

0 free parameters · 3 axioms · 0 invented entities

The central claims rest on standard relativistic electronic-structure machinery (GRPPs, FS-RCCSDT, DFT) and two experimental atomic constants used only for thermochemical cycles. No free parameters are fitted to molecular data, and no new physical entities are postulated.

axioms (3)
  • domain assumption Two-component generalized relativistic pseudopotentials (GRPPs) that fold in Breit, finite-nuclear-size and leading QED effects are sufficiently accurate for low-energy molecular properties of TlO.
    Invoked throughout Section II; accuracy is justified by prior atomic benchmarks rather than re-derived here.
  • domain assumption Experimental atomic values EA(O) = 1.46 eV and IP(Tl) = 6.11 eV may be combined with computed molecular EA/IP to obtain absolute dissociation energies via thermochemical cycles.
    Explicitly used in Section II because De cannot be computed directly inside the low Fock-space sectors.
  • domain assumption An additive FS-RCCSD + FS-RCCSDT correction scheme with frozen core orbitals recovers the dominant connected-triples contribution to excitation energies and IPs.
    Described in Section II; standard practice but not formally proven for the present active space.

pith-pipeline@v1.1.0-grok45 · 19856 in / 2499 out tokens · 22793 ms · 2026-07-14T11:07:44.355079+00:00 · methodology

0 comments
read the original abstract

The electronic structure and properties of the thallium monoxide (TlO) molecule, as well as its cation and anion, have been systematically studied using both the relativistic Fock-space coupled cluster method with full inclusion of connected triple excitations and the density functional theory. For the first time, detailed data on the low-lying electronic states of TlO, its cation, and anion have been obtained. The dissociation energies of these systems, the adiabatic electron affinity and vertical ionization potential of TlO, as well as its dipole moment and components of the static polarizability tensor have been calculated. It is shown that the ground electronic state of TlO$^+$ cation is unbound. The obtained characteristics of TlO are highly relevant for interpreting experimental thermochromatography data on compounds of thallium and its superheavy homologue nihonium (element 113).

Figures

Figures reproduced from arXiv: 2607.10514 by Alexander V. Oleynichenko, Yuriy A. Demidov.

Figure 1
Figure 1. Figure 1: FIG. 1. Potential energy curves of the low-lying electronic [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

66 extracted references

  1. [1]

    P. J. Karol, R. C. Barber, B. M. Sherrill, E. Vardaci, and T. Yamazaki, Discovery of the elements with atomic numbersZ= 113, 115 and 117 (IUPAC Technical Re- port), Pure Appl. Chem.88, 139 (2016)

    2016

  2. [2]

    Y. T. Oganessian and S. N. Dmitriev, Synthesis and study of properties of superheavy atoms. factory of su- perheavy elements, Russ. Chem. Rev.85, 901 (2016)

    2016

  3. [3]

    Zv´ ara, Experimental developments in gas-phase radio- chemistry, inThe Inorganic Radiochemistry of Heavy El- ements(Springer Netherlands, 2008) pp

    I. Zv´ ara, Experimental developments in gas-phase radio- chemistry, inThe Inorganic Radiochemistry of Heavy El- ements(Springer Netherlands, 2008) pp. 1–33

    2008

  4. [4]

    Eichler, N

    R. Eichler, N. Aksenov, A. Belozerov, G. Bozhikov, V. Chepigin, S. Dmitriev, R. Dressler, H. Gaeggeler, G. V.A., F. Haenssler, M. Itkis, A. Laube, V. Lebe- dev, O. Malyshev, Y. Oganessian, O. Petrushkin, D. Piguet, P. Rasmussen, S. Shishkin, A. Shutov, A. Svirikhin, E. Tereshatov, G. Vostokin, M. Wegrzecki, and A. Yeremin, Chemical characterization of ele...

    2007

  5. [5]

    N. V. Aksenov, P. Steinegger, F. S. Abdullin, Y. V. Albin, G. A. Bozhikov, V. I. Chepigin, R. Eichler, V. Y. Lebedev, A. S. Madumarov, O. N. Malyshev, O. V. Petrushkin, A. N. Polyakov, Y. A. Popov, A. V. Sabel’nikov, R. N. Sagaidak, I. V. Shirokovsky, M. V. Shumeiko, G. Y. Starodub, Y. S. Tsyganov, V. K. Uty- onkov, A. A. Voinov, G. K. Vostokin, A. V. Yer...

    2017

  6. [6]

    Yakushev, L

    A. Yakushev, L. Lens, C. E. D¨ ullmann, M. Block, H. Brand, T. Calverley, M. Dasgupta, A. Di Nitto, M. G¨ otz, S. G¨ otz, H. Haba, L. Harkness-Brennan, R.- D. Herzberg, F. P. Heßberger, D. Hinde, A. H¨ ubner, E. J¨ ager, D. Judson, J. Khuyagbaatar, B. Kindler, Y. Ko- mori, J. Konki, J. V. Kratz, J. Krier, N. Kurz, M. Laa- tiaoui, B. Lommel, C. Lorenz, M. ...

    2021

  7. [7]

    J. M. Wilson, R. Dressler, N. V. Aksenov, Y. V. Albin, Z. Asfari, A. Y. Bodrov, G. A. Bozhikov, V. I. Chepi- gin, I. Chuprakov, S. N. Dmitriev, R. Eichler, B. Gall, N. S. Gustova, D. Herrmann, A. V. Isaev, A. S. Mad- umarov, O. N. Malyshev, E. V. Pishchalnikova, Y. A. Popov, A. V. Sabelnikov, A. I. Svirikhin, M. G. Voronuk, A. V. Yeremin, V. Zobnin, and P...

    2025

  8. [8]

    Serov, R

    A. Serov, R. Eichler, R. Dressler, D. Piguet, A. T¨ urler, A. V¨ ogele, D. Wittwer, and H. W. G¨ aggeler, Adsorption interaction of carrier-free thallium species with gold and quartz surfaces, Radiochim. Acta101, 421–426 (2013)

    2013

  9. [9]

    Steinegger, M

    P. Steinegger, M. Asai, R. Dressler, R. Eichler, Y. Kaneya, A. Mitsukai, Y. Nagame, D. Piguet, T. K. Sato, M. Sch¨ adel, S. Takeda, A. Toyoshima, K. Tsukada, A. T¨ urler, and A. Vascon, Vacuum chromatography of Tl on SiO2 at the single-atom level, J. Phys. Chem. C120, 7122–7132 (2016)

    2016

  10. [10]

    L. Lens, A. Yakushev, C. E. D¨ ullmann, M. Asai, J. Ballof, M. Block, H. M. David, J. Despotopulos, A. Di Nitto, K. Eberhardt, J. Even, M. G¨ otz, S. G¨ otz, H. Haba, L. Harkness-Brennan, F. P. Heßberger, R. D. Herzberg, J. Hoffmann, A. H¨ ubner, E. J¨ ager, D. Judson, J. Khuyag- baatar, B. Kindler, Y. Komori, J. Konki, J. V. Kratz, J. Krier, N. Kurz, M. ...

    2018

  11. [11]

    W. W. Watson and A. Shambon, The spectrum of indium oxide, Phys. Rev.50, 607–609 (1936)

    1936

  12. [12]

    H. G. Howell, Resonance in precessional states of di- 7 atomic molecules, Proc. Phys. Soc.57, 32–37 (1945)

    1945

  13. [13]

    Meloni, S

    G. Meloni, S. M. Sheehan, and D. M. Neumark, Gal- lium oxide and dioxide: Investigation of the ground and low-lying electronic states via anion photoelectron spec- troscopy, J. Chem. Phys.122, 074317 (2005)

    2005

  14. [14]

    W. J. Balfour, Rotational and hyperfine analysis of the (0, 0) band of theB 2Σ+–X 2Σ+ system of indium monox- ide, Mol. Phys.89, 13–36 (1996)

    1996

  15. [15]

    M. L. Laury and A. K. Wilson, Examining the heavyp- block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA, J. Chem. Phys.137, 214111 (2012)

    2012

  16. [16]

    K. Gaul, S. Marquardt, T. Isaev, and R. Berger, System- atic study of relativistic and chemical enhancements of P,T-odd effects in polar diatomic radicals, Phys. Rev. A 99, 032509 (2019)

    2019

  17. [17]

    A. V. Titov and N. S. Mosyagin, Generalized relativis- tic effective core potential: theoretical grounds, Int. J. Quantum Chem.71, 359 (1999)

    1999

  18. [18]

    A. N. Petrov, N. S. Mosyagin, A. V. Titov, and I. I. Tupitsyn, Accounting for the Breit interaction in rela- tivistic effective core potential calculations of actinides, J. Phys. B: At. Mol. Opt. Phys.37, 4621 (2004)

    2004

  19. [19]

    N. S. Mosyagin, A. V. Zaitsevskii, and A. V. Titov, Generalized relativistic effective core potentials for su- perheavy elements, Int. J. Quantum Chem.120, e26076 (2019)

    2019

  20. [20]

    Zaitsevskii, N

    A. Zaitsevskii, N. S. Mosyagin, A. V. Oleynichenko, and E. Eliav, Generalized relativistic small-core pseudopoten- tials accounting for quantum electrodynamic effects: con- struction and pilot applications, Int. J. Quantum Chem. 123, e27077 (2022)

    2022

  21. [21]

    A. V. Oleynichenko, A. Zaitsevskii, N. S. Mosyagin, A. N. Petrov, E. Eliav, and A. V. Titov, LIBGRPP: A library for the evaluation of molecular integrals of the general- ized relativistic pseudopotential operator over Gaussian functions, Symmetry15, 197 (2022)

    2022

  22. [22]

    N. S. Mosyagin, A. V. Oleynichenko, A. Zaitsevskii, A. V. Kudrin, E. A. Pazyuk, and A. V. Stolyarov,Ab initio relativistic treatment of thea 3Π−X 1Σ+,a ′3Σ+ −X 1Σ+ andA 1Π−X 1Σ+ systems of the CO molecule, J. Quant. Spectrosc. Radiat. Transf.263, 107532 (2021)

    2021

  23. [23]

    Visscher, E

    L. Visscher, E. Eliav, and U. Kaldor, Formulation and im- plementation of the relativistic Fock-space coupled clus- ter method for molecules, J. Chem. Phys.115, 9720–9726 (2001)

    2001

  24. [24]

    Eliav, A

    E. Eliav, A. Borschevsky, A. Zaitsevskii, A. V. Oleyn- ichenko, and U. Kaldor, Relativistic Fock-space coupled cluster method: theory and recent applications, inCom- prehensive Computational Chemistry, Vol. 3 (Elsevier,

  25. [25]

    A. V. Oleynichenko and A. Zaitsevskii, Relativistic Fock- space multireference coupled cluster theory with full it- erative triples for the one-, two-, and three-hole sectors, J. Chem. Phys.163, 224123 (2025)

    2025

  26. [26]

    A. V. Oleynichenko, A. Zaitsevskii, L. V. Skripnikov, and E. Eliav, Relativistic Fock space coupled cluster method for many-electron systems: non-perturbative account for connected triple excitations, Symmetry12, 1101 (2020)

    2020

  27. [27]

    Zaitsevskii, L

    A. Zaitsevskii, L. V. Skripnikov, N. S. Mosyagin, T. Isaev, R. Berger, A. A. Breier, and T. F. Giesen, Accurateab initiocalculations of RaF electronic struc- ture appeal to more laser-spectroscopical measurements, J. Chem. Phys.156, 044306 (2022)

    2022

  28. [28]

    R. R. Li, S. H. Yuwono, M. D. Liebenthal, T. Zhang, X. Li, and A. E. DePrince III, Relativistic two-component double ionization potential equation-of-motion coupled cluster with the Dirac–Coulomb–Breit Hamiltonian, J. Chem. Phys.163, 104112 (2025)

    2025

  29. [29]

    W. A. de Jong, R. J. Harrison, and D. A. Dixon, Par- allel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets, J. Chem. Phys.114, 48–53 (2001)

    2001

  30. [30]

    Widmark, P.-A

    P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos, Den- sity matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms, Theor. Chim. Acta77, 291–306 (1990)

    1990

  31. [31]

    Athanasakis-Kaklamanakis, S

    M. Athanasakis-Kaklamanakis, S. G. Wilkins, L. V. Skripnikov, A. Koszor´ us, A. A. Breier, O. Ahmad, M. Au, S. W. Bai, I. Beloˇ sevi´ c, J. Berbalk, R. Berger, C. Bernerd, M. L. Bissell, A. Borschevsky, A. Brinson, K. Chrysalidis, T. E. Cocolios, R. P. de Groote, A. Dorne, C. M. Fajardo- Zambrano, R. W. Field, K. T. Flanagan, S. Franchoo, R. F. Garcia Rui...

    2025

  32. [32]

    A. V. Oleynichenko, A. Zaitsevskii, L. V. Skripnikov, and E. Eliav, Finite-order method to calculate approximate density matrices in the Fock-space multireference cou- pled cluster theory, Mol. Phys.124, e2413416 (2026)

    2026

  33. [33]

    S. F. Boys and F. Bernardi, The calculation of small molecular interactions by the differences of separate to- tal energies. Some procedures with reduced errors, Mol. Phys.19, 553 (1970)

    1970

  34. [34]

    M. K. Kristiansson, K. Chartkunchand, G. Eklund, O. M. Hole, E. K. Anderson, N. de Ruette, M. Kami´ nska, N. Punnakayathil, J. E. Navarro-Navarrete, S. Sigurds- son, J. Grumer, A. Simonsson, M. Bj¨ orkhage, S. Ros´ en, P. Reinhed, M. Blom, A. K¨ allberg, J. D. Alexan- der, H. Cederquist, H. Zettergren, H. T. Schmidt, and D. Hanstorp, High-precision electr...

    2022

  35. [35]

    J. E. Sansonetti and W. C. Martin, Handbook of basic atomic spectroscopic data, J. Phys. Chem. Ref. Data34, 1559–2259 (2005)

    2005

  36. [36]

    DIRAC, a relativistic ab initio electronic structure pro- gram, Release DIRAC19 (2019), written by A. S. P. Gomes, T. Saue, L. Visscher, H. J. Aa. Jensen, and R. Bast, with contributions from I. A. Aucar, V. Bakken, K. G. Dyall, S. Dubillard, U. Ekstroem, E. Eliav, T. Enevoldsen, E. Fasshauer, T. Fleig, O. Fossgaard, L. Halbert, E. D. Hedegaard, T. Helgak...

    2019

  37. [37]

    T. Saue, R. Bast, A. S. P. Gomes, H. J. A. Jensen, L. Visscher, I. A. Aucar, R. Di Remigio, K. G. Dyall, E. Eliav, E. Fasshauer, T. Fleig, L. Halbert, E. D. Hedeg˚ ard, B. Helmich-Paris, M. Iliaˇ s, C. R. Jacob, S. Knecht, J. K. Laerdahl, M. L. Vidal, M. K. Nayak, M. Olejniczak, J. M. H. Olsen, M. Pernpointner, B. Sen- jean, A. Shee, A. Sunaga, and J. N. ...

    2020

  38. [38]

    A. V. Oleynichenko, A. Zaitsevskii, and E. Eliav, To- wards high performance relativistic electronic structure modelling: the EXP-T program package, inSupercom- puting, Vol. 1331, edited by V. Voevodin and S. Sobolev (Springer International Publishing, Cham, 2020) pp. 375–386

    2020

  39. [39]

    L. V. Skripnikov, N. S. Mosyagin, and A. V. Titov, Rela- tivistic coupled-cluster calculations of spectroscopic and chemical properties for element 120, Chem. Phys. Lett. 555, 79–83 (2013)

    2013

  40. [40]

    Sundholm, VIBROT,http://www.chem.helsinki

    D. Sundholm, VIBROT,http://www.chem.helsinki. fi/~sundholm/software/GPL/(accessed on 10 July 2026)

    2026

  41. [41]

    Adamo and V

    C. Adamo and V. Barone, Toward reliable density func- tional methods without adjustable parameters: The PBE0 model, J. Chem. Phys.110, 6158–6170 (1999)

    1999

  42. [42]

    Zaitsevskii, E

    A. Zaitsevskii, E. Rykova, N. Mosyagin, and A. Titov, Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au), Cent. Eur. J. Phys.4, 448–460 (2006)

    2006

  43. [43]

    Demidov and A

    Y. Demidov and A. Zaitsevskii, A comparative study of molecular hydroxides of element 113 (I) and its possi- ble analogs:ab initioelectronic structure calculations, Chem. Phys. Lett.638, 21–24 (2015)

    2015

  44. [44]

    van W¨ ullen, A quasirelativistic two-component den- sity functional and Hartree-Fock program, Z

    C. van W¨ ullen, A quasirelativistic two-component den- sity functional and Hartree-Fock program, Z. Phys. Chem.224, 413–426 (2010)

    2010

  45. [45]

    CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Sza- lay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Juselius, K. Klein, W. J. Lauderdale, D. A. Matthews, T....

    2026

  46. [46]

    D. A. Matthews, L. Cheng, M. E. Harding, F. Lipparini, S. Stopkowicz, T.-C. Jagau, P. G. Szalay, J. Gauss, and J. F. Stanton, Coupled-cluster techniques for computa- tional chemistry: Thecfourprogram package, J. Chem. Phys.152, 214108 (2020)

    2020

  47. [47]

    Zaitsevskii, A

    A. Zaitsevskii, A. V. Titov, A. A. Rusakov, and C. van W¨ ullen, Ab initio study of element 113–gold interactions, Chem. Phys. Lett.508, 329 (2011)

    2011

  48. [48]

    T. H. Dunning Jr, Gaussian basis sets for use in corre- lated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys.90, 1007 (1989)

    1989

  49. [49]

    Helgaker, W

    T. Helgaker, W. Klopper, H. Koch, and J. Noga, Basis- set convergence of correlated calculations on water, J. Chem. Phys.106, 9639 (1997)

    1997

  50. [50]

    Sanville, S

    E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, Improved grid-based algorithm for Bader charge alloca- tion, J. Comput. Chem.28, 899 (2007)

    2007

  51. [51]

    W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys. Condens. Matter.21, 084204 (2009)

    2009

  52. [52]

    P. Yan, X. Yuan, S. Yin, X. Liu, H. Xu, and B. Yan, Mul- tireference configuration interaction study on the ground and excited electronic states of the AlO+ molecule, Com- put. Theor. Chem.1117, 258–265 (2017)

    2017

  53. [53]

    T. Bai, Z. Qin, and L. Liu, Ultraviolet spectroscopy of AlO from first principle, J. Quant. Spectrosc. Radiat. Transf.302, 108587 (2023)

    2023

  54. [54]

    I. D. Petsalakis, G. Theodorakopoulos, R. W. Gora, and S. Roszak, Theoretical ab initio study on the electronic states of GaO and Ga 2O, J. Mol. Struct.672, 105–111 (2004)

    2004

  55. [55]

    B. C. Shepler and K. A. Peterson, Mercury monoxide: a systematic investigation of its ground electronic state, J. Phys. Chem. A107, 1783–1787 (2003)

    2003

  56. [56]

    E. A. Pazyuk, A. V. Zaitsevskii, A. V. Stolyarov, M. Tamanis, and R. Ferber, Laser synthesis of ultra- cold alkali metal dimers: optimization and control, Russ. Chem. Rev.84, 1001 (2015)

    2015

  57. [57]

    S. R. Hughes and U. Kaldor, Fock-space coupled-cluster method: The (1,2) sector, Phys. Rev. A47, 4705 (1993)

    1993

  58. [58]

    Vujisi´ c, A

    B. Vujisi´ c, A. Anti´ c-Jovanovi´ c, V. Bojovi´ c, D. S. Peˇ si´ c, and M. Pophristi´ c, New rotational analysis of theB2Σ+ - X 2Σ+ bands in 69Ga16O and 71Ga16O, J. Mol. Spectrosc. 193, 389–395 (1999)

    1999

  59. [59]

    Gowtham, A

    S. Gowtham, A. Costales, and R. Pandey, Theoret- ical study of neutral and ionic states of small clus- ters of Ga mOn (m, n= 1,2), J. Phys. Chem. B108, 17295–17300 (2004)

    2004

  60. [60]

    Mukhopadhyay, S

    S. Mukhopadhyay, S. Gowtham, R. Pandey, and A. Costales, Theoretical study of small clusters of in- dium oxide: InO, In2O, InO2, In2O2, J. Mol. Struct.948, 31–35 (2010)

    2010

  61. [61]

    Cremer, E

    D. Cremer, E. Kraka, and M. Filatov, Bonding in mer- cury molecules described by the normalized elimina- tion of the small component and coupled cluster theory, ChemPhysChem9, 2510–2521 (2008)

    2008

  62. [62]

    Pershina and M

    V. Pershina and M. Iliaˇ s, Carbonyl compounds of Tc, Re, and Bh: electronic structure, bonding, and volatility, J. Chem. Phys.149, 204306 (2018)

    2018

  63. [63]

    A. A. Kotov, Y. S. Kozhedub, D. A. Glazov, M. Iliaˇ s, V. Pershina, and V. M. Shabaev, Relativistic coupled- cluster calculations of spectroscopic properties of coper- nicium and flerovium monoxides, ChemPhysChem24, e202200680 (2023)

    2023

  64. [64]

    Saliba, D

    N. Saliba, D. H. Parker, and B. E. Koel, Adsorption of oxygen on Au(111) by exposure to ozone, Surf. Sci.410, 270–282 (1998)

    1998

  65. [65]

    Y. A. Demidov, A. A. Shalaevsky, A. V. Oleynichenko, and A. A. Rusakov, Uncovering chemical homology of su- perheavy elements: a close look at astatine, Phys. Chem. Chem. Phys.26, 23823–23834 (2024)

    2024

  66. [66]

    P. R. Shirhatti, J. Geweke, C. Steinsiek, C. Bartels, I. Rahinov, D. J. Auerbach, and A. M. Wodtke, Acti- vated dissociation of HCl on Au (111), J. Phys. Chem. Lett.7, 1346 (2016)

    2016