Many-electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2

8 February 1995

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 102 (6) , 2533-2538
https://doi.org/10.1063/1.468682

Abstract

Explicitly correlated Gaussian functions have been used to compute variationally the Born–Oppenheimer (B–O) potential energy curve for the ground ²Σ⁺_u state of He⁺₂. The energy values are much lower than all previously reported over the whole range of the internuclear distance R. The strict lower bound for the binding energy D_e amounts to 2.4730 eV and the true value (within the B–O approximation) is estimated to be 2.4742±0.0006 eV.

Keywords

This publication has 11 references indexed in Scilit:

Many-electron explicitly correlated Gaussian functions. I. General theory and test results
The Journal of Chemical Physics, 1993
Adiabatic calculations and properties of the He2+ molecular ion
Chemical Physics, 1991
The influence of linked correlation terms for the Li ground state
Chemical Physics Letters, 1989
The dissociation energy of He2+
Chemical Physics Letters, 1989
Observation of the infrared spectrum of the helium molecular ion $(^{3}$ He ${}^{4}$ He $)^{+}$
Physical Review Letters, 1987
Theoretical potential energy curves and spectroscopic properties of the X2Σu+ and A2Σg+ states of He2+
Chemical Physics Letters, 1986
Ab initio calculation of the X2Σ+u state of He+2 and adjustment governed by translational spectroscopic measurements
Chemical Physics, 1976
Dissociation Energies of ${He}_{2}^{+} (X^{2} {Σ_{u}}^{+})$ and ${He}_{2} (A^{1} {Σ_{u}}^{+})$
Physical Review Letters, 1971
Improved Theoretical Ground-State Energy of the Hydrogen Molecule
The Journal of Chemical Physics, 1968
An efficient method for finding the minimum of a function of several variables without calculating derivatives
The Computer Journal, 1964