Decoherence of Intramolecular Vibrational Entanglement in Polyatomic Molecules

摘要

The decoherence is one of the most crucial obstacles for quantum computing, entanglement, and quantum information science, as, for example, the quantum computing is usually processed in pure state. Therefore, from the chemical interest, it is very important to investigate one of the most important decoherence mechanisms of molecules, intramolecular vibrational redistribution (IVR), from the viewpoint of quantum computing and entanglement in detail. We have found that the molecules well described by local mode picture is more suitable to maintain coherence than those well described by normal mode picture for quantum computing if the vibrational modes of polyatomic molecules are utilized for qubits. A representative light-heavy-light molecule that can be well described by local mode picture, water molecule (H2O), is adopted for calculation examples and discussion.