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Self-entanglement and the dissociation of homonuclear diatomic molecules |
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| Authors: | A. Gonis X.-G. Zhang D.M. Nicholson G.M. Stocks |
| Affiliation: | 1. Physical and Life Sciences, Lawrence Livermore National Laboratory, Livermore, CA, USAgonis@comcast.net;3. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA;4. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA;5. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA;6. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA |
| Abstract: | The concept of self-entanglement is introduced to describe a mixed state or ensemble density as a pure state in an augmented Hilbert space formed by the products of the individual states forming a mixed state (or ensemble). We use this representation of mixed states to show that upon dissociation a neutral homonuclear diatomic molecule will separate into two neutral atoms. |
| Keywords: | entanglement mixed states ensemble density electronic structure theory density functional theory convexity open systems |