Abstract
The energy surface of CaOH has been studied and an isomer of the form of HCaO with an electronic state of 2Σ+ symmetry has been found. It is linear with H–Ca and Ca–O bond lengths of 2.021 and 2.002 Å, respectively, at the CISD level with a basis set of triple-zeta plus double polarization quality. The overall electronic structure is largely ionic and can be described as H(1s2)Ca(4s0)O(2s22p2x2p2y2p1z) (H−Ca2+O−). The minimum on the energy surface is well defined and the harmonic vibrational frequencies have been calculated. The O–H bond length and stretching frequency and the bending frequency of CaOH have also been calculated and compared with experiment.
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