A two-dimensional intermolecular potential energy surface (PES) of the He-HCL complex was analyzed using ab initio symmetry-adapted perturbation theory (SAPT). The He-HCL interaction energy was found to be weakly dependent on the HCL bond length at the lowest vibrational states. The accuracy of SAPT PES was analyzed by performing calculations of vibrational levels. The method predicts a dissociation energy of 7.74 cm -1 which is more accurate than the experimental value of 10.1±1.2 cm -1.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry