= 0???6) Molecules and Ions Leading to Stability Predictions for Yet Unknown Compounds, Inorganic Chemistry, vol.51, issue.20, p.10966, 2012. ,
DOI : 10.1021/ic301438b
Structures and stabilities of group 17 fluorides EF3 (E = I, At, and element 117) with spin???orbit coupling, Physical Chemistry Chemical Physics, vol.131, issue.45, p.15816, 2012. ,
DOI : 10.1039/c2cp42108a
Observation of Astatine Compounds by Time-of-Flight Mass Spectrometry, Inorganic Chemistry, vol.5, issue.5, p.766, 1966. ,
DOI : 10.1021/ic50039a016
Inorganic stereochemistry, Quarterly Reviews, Chemical Society, vol.11, issue.4, p.339, 1957. ,
DOI : 10.1039/qr9571100339
The Microwave Spectrum and Structure of Chlorine Trifluoride, The Journal of Chemical Physics, vol.21, issue.4, p.609, 1953. ,
DOI : 10.1063/1.1698976
The rotational spectrum of chlorine trifluoride, ClF3. Centrifugal distortion analysis, Cl nuclear magnetic shielding tensor, structure, and the harmonic force field, Physical Chemistry Chemical Physics, vol.3, issue.9, p.1570, 2001. ,
DOI : 10.1039/b100527h
The structure of IF3, Angewandte Chemie International Edition, vol.39, issue.8, p.1448, 2000. ,
DOI : 10.1002/(SICI)1521-3773(20000417)39:8<1448::AID-ANIE1448>3.0.CO;2-G
Pseudo-Jahn???Teller Effect???A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids, Chemical Reviews, vol.113, issue.3, p.1351, 2013. ,
DOI : 10.1021/cr300279n
states: Scalar relativistic and two-component configuration-interaction calculations, Physical Review A, vol.65, issue.3, p.32506, 2002. ,
DOI : 10.1103/PhysRevA.65.032506
Assessment of an effective quasirelativistic methodology designed to study astatine chemistry in aqueous solution, Physical Chemistry Chemical Physics, vol.40, issue.33, p.14984, 2011. ,
DOI : 10.1039/c1cp20512a
URL : https://hal.archives-ouvertes.fr/in2p3-00617428
Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations, Journal of Chemical Theory and Computation, vol.8, issue.9, pp.2985-2990, 2012. ,
DOI : 10.1021/ct300558k
Condensed Astatine: Monatomic and Metallic, Physical Review Letters, vol.111, issue.11, p.116404, 2013. ,
DOI : 10.1103/PhysRevLett.111.116404
Reactivity?, The Journal of Physical Chemistry B, vol.117, issue.17, pp.5206-5211, 2013. ,
DOI : 10.1021/jp401759p
URL : https://hal.archives-ouvertes.fr/in2p3-00840063
case studies, The Journal of Chemical Physics, vol.142, issue.9, p.94305, 2015. ,
DOI : 10.1063/1.4913738
URL : https://hal.archives-ouvertes.fr/in2p3-01123856
NWChem -A Computational Chemistry Package for Parallel Computers, Version 5, Pacifc Northwest National Laboratory, 2009. ,
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theoretical Chemistry Accounts, vol.103, issue.1-3, p.215, 2008. ,
DOI : 10.1007/s00214-007-0310-x
Rationale for mixing exact exchange with density functional approximations, The Journal of Chemical Physics, vol.105, issue.22, p.9982, 1996. ,
DOI : 10.1063/1.472933
Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, p.6158, 1999. ,
DOI : 10.1063/1.478522
group 16???18 elements, The Journal of Chemical Physics, vol.119, issue.21, p.11113, 2003. ,
DOI : 10.1063/1.1622924
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions, The Journal of Physical Chemistry A, vol.110, issue.51, p.13877, 2006. ,
DOI : 10.1021/jp065887l
Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit, The Journal of Chemical Physics, vol.132, issue.9, p.94108, 2010. ,
DOI : 10.1063/1.3332777
Electron affinities of the first???row atoms revisited. Systematic basis sets and wave functions, The Journal of Chemical Physics, vol.96, issue.9, p.6796, 1992. ,
DOI : 10.1063/1.462569
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, The Journal of Chemical Physics, vol.98, issue.2, p.1358, 1993. ,
DOI : 10.1063/1.464303
Density Functional and Semiempirical Program Package (2013), version 3.0.1. Max-Planck-Institut für Bioanorganische Chemie ,
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, Physical Chemistry Chemical Physics, vol.110, issue.16, p.3297, 2005. ,
DOI : 10.1039/b508541a
Quantum electrodynamical corrections to the fine structure of helium, Annals of Physics, vol.82, issue.1, p.89, 1974. ,
DOI : 10.1016/0003-4916(74)90333-9
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms, Journal of Chemical Theory and Computation, vol.4, issue.6, p.908, 2008. ,
DOI : 10.1021/ct800047t
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach, Chemical Physics, vol.48, issue.2, p.157, 1980. ,
DOI : 10.1016/0301-0104(80)80045-0
Theory and applications of computational chemistry: The first forty years, pp.725-764, 2005. ,
A mean-field spin-orbit method applicable to correlated wavefunctions, Chemical Physics Letters, vol.251, issue.5-6, p.365, 1996. ,
DOI : 10.1016/0009-2614(96)00119-4
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations, The Journal of Chemical Physics, vol.122, issue.3, p.34107, 2005. ,
DOI : 10.1063/1.1829047
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant, Chemical Physics Letters, vol.350, issue.3-4, p.297, 2001. ,
DOI : 10.1016/S0009-2614(01)01303-3
All-electron scalar relativistic basis sets for the 6p elements, Theoretical Chemistry Accounts, vol.67, issue.11, p.1292, 2012. ,
DOI : 10.1007/s00214-012-1292-x
Bifurcations and transition states, Theoretica Chimica Acta, vol.69, issue.4, p.281, 1986. ,
DOI : 10.1007/BF00527705
Species, Inorganic Chemistry, vol.40, issue.8, p.1756, 2001. ,
DOI : 10.1021/ic990500x
Symmetries of activated complexes, Transactions of the Faraday Society, vol.64, p.371, 1968. ,
DOI : 10.1039/tf9686400371
Group theoretical selection rules for the transition states of chemical reactions, Journal of the American Chemical Society, vol.97, issue.13, p.3632, 1975. ,
DOI : 10.1021/ja00846a012
Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, 2009. ,
DOI : 10.1002/9783527667550