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Efficient J ‐oriented tin basis sets for the correlated calculations of indirect nuclear spin–spin coupling constants
Author(s) -
Rusakov Yuriy Yu,
Rusakova Irina L.
Publication year - 2021
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.5132
Subject(s) - chemistry , tin , coupling constant , coupled cluster , basis set , spin (aerodynamics) , propagator , cluster (spacecraft) , basis (linear algebra) , decoupling (probability) , coupling (piping) , atomic physics , computational chemistry , physics , thermodynamics , quantum mechanics , density functional theory , molecule , geometry , mathematics , organic chemistry , control engineering , computer science , engineering , programming language , mechanical engineering
New J ‐oriented tin basis sets, acvXz‐J (X = 2, 3, 4), have been developed at the level of the second‐order polarization propagator approximation with the coupled‐cluster single and double amplitudes, SOPPA (CCSD), for the purpose of correlated calculations of indirect nuclear spin–spin coupling constants involving tin nucleus. High‐quality coupled‐cluster calculations of several tin‐proton and tin‐carbon spin–spin coupling constants, performed with one of the newly developed basis sets, namely, the acv3z‐J, taking into account relativistic, solvent, and vibrational corrections showed that the acv3z‐J basis set is capable to provide reliable results, as compared with the experimental data.