{'fraction_non_alphanumeric': 0.023952095808383235, 'fraction_numerical': 0.0074850299401197605, 'mean_word_length': 5.490291262135922, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
PtF6(2-) dianion and its detachment spectrum: a fully relativistic study.

In this work we calculate the photoelectron spectrum of the PtF(6)2- dianion by application of the third-order Dirac-Hartree-Fock one-particle propagator technique. Relativistic effects and electron correlation are hereby treated on a consistent theoretical basis which is mandatory for systems containing heavy elements. A PtF6(2-) gas phase photoelectron spectrum is not yet available and our calculations therefore have predictive character. As it is characteristic for dianionic systems a strong dependence on basis set size and molecular geometry is observed. In contrast to the already calculated PtCl(6)2- photoelectron spectrum no valence orbital inversion due to strong interplay of spin-orbit coupling and electron correlation is observed. Furthermore an unusually strong spin-orbit splitting was found for the sigma-type subvalence 1t1u molecular spinor despite its very small platinum p population. The double ionization threshold is strongly lowered by relativistic effects now enabling an interatomic Coulombic decay process after ionization from the sigma-bonding orbitals. The results stress the importance of spin-orbit coupling for the understanding of the spectral structure which cannot be reproduced by a scalar-relativistic treatment only.