Bound electronic states of HCl^{  }
Abstract
This paper reports ab initio BornOppenheimer calculations on the X ^{1}Σ state of HCl and on the 1 ^{2}Σ, 2 ^{2}Σ, and ^{2}Π states of HCl^{} for internuclear distances at which these states are electronically bound. The calculations employed squareintegrable configuration interaction wave functions which included all single and double replacements from multiconfiguration reference functions. The MCSCF reference configurations and the Gaussian atomic basis encompass the dominant effects which govern the electronic states studied. In the process of these calculations, we have calculated the static polarizability of Cl^{} and reproduced the known polarizabilities of H, Cl, and H^{}. The calculations on the X ^{1}Σ state of HCl yield a D_{e} within 0.10 eV of the measured value, and ω_{e} within 3 cm^{}^{1} of the measured value. For the molecular ion, we find the potential of the 1 ^{2}Σ state of HCl^{} to be attractive and to undergo substantial charge transfer, and the potentials of the ^{2}Π and 2 ^{2}Σ states to be repulsive even at large internuclear separations.
 Publication:

Journal of Chemical Physics
 Pub Date:
 December 1986
 DOI:
 10.1063/1.451360
 Bibcode:
 1986JChPh..85.7232O
 Keywords:

 BornOppenheimer Approximation;
 Configuration Interaction;
 Hydrochloric Acid;
 Molecular Ions;
 Molecular Structure;
 Charge Transfer;
 Chlorine;
 Dipoles;
 Electron Density (Concentration);
 Hydrogen Atoms;
 Vibrational Spectra;
 Wave Functions;
 Atomic and Molecular Physics