No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communication: Hartree-Fock description of excited states of H2
1. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996).
2. D. J. Thouless, The Quantum Mechanics of Many-Body Systems (Academic, New York, 1961).
11. F. Jensen, Introduction to Computational Chemistry (Wiley, New York, 1999).
18. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
Article metrics loading...
Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular systems. However, with the advent of numerical techniques for locating higher solutions of the self-consistent field equations, it is now possible to examine the extent to which such mean-field solutions are useful approximations to electronic excited states. In this Communication, we use the maximum overlap method to locate 11 low-energy solutions of the HF equation for the H2 molecule and we find that, with only one exception, these yield surprisingly accurate models for the low-lying excited states of this molecule. This finding suggests that the HF solutions could be useful first-order approximations for correlated excited state wavefunctions.
Full text loading...
Most read this month