Abstract
An ab initio theoretical analysis of the rovibronic spectra of the PtH molecule and its heavier isotope PtD is presented. The basic Hund's case (a) type states—in this case the multiplet2Σ+,2Δ, and2Π—are generated by the CASSCF method with an ACPF treatment in order to include valence correlation contributions. Spin–orbit coupling is taken into account by means of a full microscopic no-pair Hamiltonian and the resulting contributions directly included in an interaction matrix coupling formerly independent Born–Oppenheimer states. The rotational part of the Hamiltonian consists of a diagonal Born–Oppenheimer term and three types of coupling operators, its diagonalization yielding term energies and expansion coefficients of the rovibronic Eigenstates. Ω-splittings for a variety of these states are calculated and compared to experimental results as far as these are available, and estimates of these splittings as well as term energies for the experimentally unknown Ω = 12 Eigenstates are given.
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