The gradient of a molecular wavefunction and its relation to the nuclear electric shielding |
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| Affiliation: | 1. Frontiers Science Center for Deep Ocean Multispheres and Earth System, Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao, China;2. Laboratory for Marine Ecology and Environmental Science, Qingdao National Laboratory for Marine Science and Technology, Qingdao, China |
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| Abstract: | The electric shielding of a nucleus in a molecule can be expressed in terms of the gradient of the molecular wavefunction. This gradient can be evaluated analytically via perturbation theory, introducing the Hamiltonian in the acceleration gauge. |
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