Many-Body Perturbation Theory for Molecules Based on a United Atom Model
- 27 July 1970
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 25 (4), 204-208
- https://doi.org/10.1103/physrevlett.25.204
Abstract
The linked-cluster many-body perturbation theory is developed for molecules using the united atom as a starting point. Specific application is made to hydrogen fluoride with neon as the united atom. The calculated energy for the molecule is found to be -100.4186 a.u. in excellent agreement with the experimental value of -100.4485 a.u. The theoretical correlation energy is found to be 92% of experiment. Satisfactory agreement is also obtained for the electric field at the fluorine nucleus.Keywords
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