Abstract
A center-of-mass-transformed Hamiltonian is used to study the molecular structure of methane, ammonia, and water, where the protons as well as the electrons are described by Slater determinants of one-particle Slater functions. The matrix elements of the Hamiltonian are given for a wave function constructed from a product between a sum of Slater determinants for the electrons and a sum of Slater determinants for the protons. The ground states of the protons were the multiplet of the configuration at -39.137 64 hartrees for methane, the multiplet of the configuration at -55.445 22 hartrees for ammonia, and the multiplet of the configuration at -75.500 05 hartrees for water. The energies of the other protonic multiplets of the above configurations are given also, as are the energies of the protonic multiplet of the and configurations in methane, of the and configurations in ammonia, and of the and configurations in water. The errors in the wave functions are discussed.
- Received 18 May 1970
DOI:https://doi.org/10.1103/PhysRevA.2.1200
©1970 American Physical Society