A high-precision ab initio determination of the equilibrium geometry and force field of HOC+.

Abstract

Ab initio molecular orbital theory is used to determine if the molecular ion HOC+ is linear (as are the isoelectronic species HCN, HNC, HCO+, etc.), or if it is quasilinear. Near the Hartree-Fock limit the molecule is either linear, or very close to linear. Electron correlation favors the linear geometry, leading to the unequivocal prediction of a linear… (More)

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