Collect. Czech. Chem. Commun.
2007, 72, 164-170
https://doi.org/10.1135/cccc20070164
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
Abstract
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.
