Abstract
Entanglement control of qubits in a photoisomerizing molecule is studied in the context of an NMR quantum computer by taking azobenzene as an example. Azobenzene has two different isomers, {\it{}trans}-azobenzene (TAB) and {\it{}cis}-azobenzene (CAB), which can be interconverted by photoisomerization. Changing molecular structure leads to change in the spin-spin coupling constant, and hence leads to change in entangling operation time. We first obtain stable structures of TAB and CAB by {\it ab initio} calculation. Then, we calculate the NMR spectra of these isomers and verify that they reproduce the chemical shift obtained experimentally with a good precision. Our result indicates that the coupling strength between a N and a C nuclei in the molecule changes by a large amount under photoisomerization.
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