The in-equivalence of the HCl molecules in (HCl)2: An SCF a b i n i t i o calculation

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Abstract
The geometry and the spectroscopic properties of (HCl)2 have been calculated at the SCF level. A nearly orthogonal dimer with an almost linear H bridge has been found. The optimized Cl–Cl distance is Re = 7.48 a.u., while Cl–H bond lengths are found to be r1 = 2.4133 and r2 = 2.4075 a.u. for the proton donor and acceptor monomeric units, respectively. The binding energy corrected for basis set superposition error is computed to be B = 3.61 kcal/mol. The spectroscopic properties (force constants, dipole and quadrupole moment derivatives) of monomeric units as a part of (HCl)2 are discussed.