Abstract
A first-principles study of the scattering of protons from the lowest-metastable singlet state of He, He(1s2s, 1S) is reported. The ground state of HeH+ and the four lowest excited states of 1 symmetry are treated by means of full configuration-interaction (FCI) calculations in an extended basis set. From the adiabatic potential curves diabatic potentials and diabatic coupling elements are generated by means of a block-diagonalization scheme. Hartree-Fock orbitals, frozen orbitals and state-averaged natural orbitals are used for generating CI wavefunctions as well as for the quasi-diabatization. The diabatic potential curves and the off-diagonal coupling elements are used in wavepacket calculations to simulate the scattering of protons and deuterons from 4He(1s2s, 1S) and 3He(1s2s, 1S).
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