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In the present paper, the roto-torsional energy levels of hydrogen peroxide are determined from ab initio calculations performed at the MP4(SDQ)/AUG-cc-pVTZ//MP4(SDQ)/cc-pVTZ+ ++ level. The rotational levels corresponding to the torsional states n = 0 and 1 are determined variationally up to J = 20. The flexible model used considers the roto-vibrational(More)
  • N Inostroza, M L Senent
  • 2010
Highly correlated ab initio methods are used to predict the equilibrium structures and spectroscopic parameters of the SiC(3)H(-) anion. The total energies and physical properties are reported using CASSCF/MRCI, RCCSD(T), and RCCSD(T)-F12 approaches and extended basis sets. The search of stable geometries leads to a total of 12 isomers (4 linear and 8(More)
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