Abstract
The metastable linear ZnH2 molecule in its X electronic ground state has been investigated by the coupled cluster method CCSD(T) in conjunction with a small-core pseudopotential for the zinc atom. Using three pieces of spectroscopic information for the most abundant isotopomer 64ZnH2, an accurate near-equilibrium potential energy function (PEF) has been constructed and used in variational calculations of rovibrational energies and wave functions. The ν1 and ν2 band origins (in cm−1) for 64ZnH2 and 64ZnD2 (in parentheses) are predicted at 1886.4(1349.7) and 635.1(459.8), respectively. 64ZnH2 is characterised by strong Darling–Dennison and l-type rotational resonances. Various perturbations are analysed in detail, partly making use of calculated expectation values of the vibrational quantum number |l|. Einstein coefficients of spontaneous emission are predicted for several transitions.
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