Abstract
Potential energy and dipole moment surfaces of the 1A′ ground state of HeScH2+ have been calculated using both the internally contracted single and double excitation multireference configuration interaction and the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations levels of theory. Analytical functions have been fitted to the discrete surfaces employing a multidimensional least squares approach. These analytical functions have subsequently been embedded within a rectilinear normal-coordinate vibrational Hamiltonian in order to calculate vibrational states and transition intensities for low-lying states of HeScH2+.
Acknowledgments
The authors wish to acknowledge the generous allocation of CPU resources from APAC, ac3 and The University of Newcastle. DJDW wishes to acknowledge receipt of an Australian Postgraduate Research Award.