Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH

Rovibrational levels of low-lying electronic states of the diatomic molecule PtH are computed using non-relativistic wavefunction methods and a relativistic core pseudopotential. Dynamical electron correlation is treated at the coupled-cluster with single and double excitations and a perturbative es...

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Veröffentlicht in:The Journal of chemical physics 2023-05, Vol.158 (17)
1. Verfasser: Irikura, Karl K.
Format: Artikel
Sprache:eng
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Zusammenfassung:Rovibrational levels of low-lying electronic states of the diatomic molecule PtH are computed using non-relativistic wavefunction methods and a relativistic core pseudopotential. Dynamical electron correlation is treated at the coupled-cluster with single and double excitations and a perturbative estimate of triple excitations level, with basis-set extrapolation. Spin–orbit coupling is treated by configuration interaction in a basis of multireference configuration interaction states. The results compare favorably with available experimental data, especially for low-lying electronic states. For the yet-unobserved first excited state, Ω = 1/2, we predict constants including Te = (2036 ± 300) cm−1 and ΔG1/2 = (2252.5 ± 8) cm−1. Temperature-dependent thermodynamic functions, and thermochemistry of dissociation, are computed from the spectroscopic data. The ideal-gas enthalpy of formation is ΔfH298.15o(PtH) = (449.1 ± 4.5) kJ mol−1 (uncertainties expanded by k = 2). The experimental data are reinterpreted, using a somewhat speculative procedure, to yield the bond length Re = (1.5199 ± 0.0006) Å.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0145567