Collect. Czech. Chem. Commun. 2007, 72, 164-170

A Note About the Ground State of the Hydrogen Molecule

Alexander V. Turbiner* and Nicolais L. Guevara

Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Apartado Postal 70-543, 04510 México, D.F., México


A trial function is presented for the H2 molecule which provides the most accurate (the lowest) Bohr-Oppenheimer ground state energy among few-parametric trial functions (with ≤14 parameters). It includes the electronic correlation term in the form ~ exp (γr12) where γ is a variational parameter.

Keywords: H2 molecule; Trial function; Hamiltonian; Born-Oppenheimer energy; Ground state; Quantum chemistry.

References: 24 live references.