Howard, I. A. ; Sen, K. D. ; March, N. H. ; de Proft, F. ; Geerlings, P.
(2006)
*Exchange force for two-level systems such as LiH and H _{3}^{−}*
Chemical Physics Letters, 430
(1-3).
pp. 156-159.
ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.cplett.2006.08.098

## Abstract

Using the Dawson-March transformation, the Dirac density matrix γ(r, r') can be written in terms of the density amplitude √ρ(r) and a phase θ(r), where ρ(r)≡γ(r, r) is the ground-state electron density. Here, for systems such as LiH or H_{3}^{−}, it is shown how the force −∂V(r)/∂r corresponding to the one-body potential V(r) can be written, given the ground-state density ρ(r) from a high-level ab initio calculation or a diffraction experiment. The Hartree-Fock ground-state densities for LiH and H_{3}^{−} are utilized to calculate approximate phase angles θ(r). Finally, for H_{3}^{−} the force −∂V(r)/∂r corresponding to V(r) is calculated.

Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier Science. |

ID Code: | 45063 |

Deposited On: | 24 Jun 2011 13:51 |

Last Modified: | 24 Jun 2011 13:51 |

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