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首页> 外文期刊>The Journal of Chemical Physics >Theoretical dissociation, ionization, and spin-orbit energetics of the diatomic platinum hydrides PtH, PtH+, and PtH-
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Theoretical dissociation, ionization, and spin-orbit energetics of the diatomic platinum hydrides PtH, PtH+, and PtH-

机译：Theoretical dissociation, ionization, and spin-orbit energetics of the diatomic platinum hydrides PtH, PtH+, and PtH-

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Spin-orbit configuration interaction (SO-CI) and coupled-cluster CCSDT(Q) theoretical methods are combined to evaluate zero-temperature thermochemical properties of PtH, PtH+, and PtH-. We obtain vibrational zero-point energies and spin-orbit stabilization energies, which lead to predictions for observable quantities: ionization energy IE(PtH) = (9.44 +/- 0.07) eV; electron affinity EA(PtH) = (1.65 +/- 0.04) eV; and dissociation energies D-0(Pt-H) = (329.6 +/- 3.9) kJ mol(-1), D-0(Pt+-H) = (279.3 +/- 5.7) kJ mol(-1), and D-0(Pt--H) = (285.0 +/- 2.4) kJ mol(-1) (uncertainty coverage factor = 2). Compared with available experiments, our value of D-0(Pt+-H) is higher by (8 +/- 8) kJ mol(-1), EA(PtH) is higher by 0.15 eV, and D-0(Pt-H) is lower than the upper bound by (2 +/- 4) kJ mol(-1). Published by AIP Publishing.

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