Bound electronic states of HCl

摘要: This paper reports ab initio Born–Oppenheimer calculations on the X 1Σ state of HCl and 1 2Σ, 2 2Σ, 2Π states HCl− for internuclear distances at which these are electronically bound. The employed square‐integrable configuration interaction wave functions included all single double replacements from multiconfiguration reference functions. MC‐SCF configurations Gaussian atomic basis encompass dominant effects govern electronic studied. In process calculations, we have calculated static polarizability Cl− reproduced known polarizabilities H, Cl, H−. yield a De within 0.10 eV measured value, ωe 3 cm−1 value. For molecular ion, find potential 1 2Σ to be attractive undergo substantial charge transfer, potentials 2 2Σ repulsive even large int...