The inhyphen;equivalence of the HCl molecules in (HCl)2: An SCFabinitiocalculation

摘要

The geometry and the spectroscopic properties of (HCl)2have been calculated at the SCF level. A nearly orthogonal dimer with an almost linear H bridge has been found. The optimized Clndash;Cl distance isRe= 7.48 a.u., while Clndash;H bond lengths are found to ber1= 2.4133 andr2= 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 beB= 3.61 kcal/mol. The spectroscopic properties (force constants, dipole and quadrupole moment derivatives) of monomeric units as a part of (HCl)2are discussed.