The torsion-rotation spectrum of D<sub>2</sub>O<sub>2</sub>

Flaud, J.‐M.; Johns, J. W. C.; Lu, Z. J.; Winnewisser, Gispert; Klein, H.

doi:10.1139/p00-076

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Accurate ab initio potential energy surface and vibration‐rotation energy levels of hydrogen peroxide

Małyszek

Koput

2012

J Comput Chem

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The equilibrium structure and potential energy surface of calcium monohydroxide in its ground doublet state, X 2 Σ + CaOH, have been determined from large-scale ab initio calculations using the spin-restricted coupledcluster method, RCCSD(T), with basis sets of quadruple-and quintuple-quality. The vibrational-rotational energy levels of the CaOH and CaOD isotopomers were calculated using the variational method. The spectroscopic constants determined are found to be in remarkably good agreement with experimental data.

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