A theoretical study of ZnH2: a case of very strong Darling-Dennison resonance

作者：Sebald Peter; Vennekate Hendrik; Oswald Rainer; Botschwina Peter^*; Stoll Hermann

来源：Molecular Physics, 2010, 108(3-4): 487-499.

DOI：10.1080/00268971003596151

• ZnH2
• Coupled Cluster
• Pseudopotentials
• Rovibrational states
• Infrared intensities

The metastable linear ZnH2 molecule in its X-1 Sigma(+)(g) 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 (ZnH2)-Zn-64, an accurate near-equilibrium potential energy PEF) has been constructed and used in variational calculations of rovibrational energies and wave functions. The nu(1) and nu(2) band origins (in cm(-1)) for (ZnH2)-Zn-64 and (ZnD2)-Zn-64 (in parentheses) are predicted at 1886.4(1349.7) and 635.1(459.8), respectively. (ZnH2)-Zn-64 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 vertical bar l vertical bar. Einstein coefficients of spontaneous emission are predicted for several transitions.

• 出版日期2010