STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK, Jan HORNÍČEK, Petr BOUŘ a Michal STRAKA. Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene. Theoretical Chemistry Accounts. SPRINGER, 2011, roč. 129, 3-5, s. 677-684. ISSN 1432-881X. Dostupné z: https://dx.doi.org/10.1007/s00214-011-0930-z. |
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@article{940595, author = {Standara, Stanislav and Kulhánek, Petr and Marek, Radek and Horníček, Jan and Bouř, Petr and Straka, Michal}, article_number = {3-5}, doi = {http://dx.doi.org/10.1007/s00214-011-0930-z}, keywords = {Breit–Pauli perturbation theory; Density functional theory; Dynamical averaging; Relativistic effects; Xe NMR chemical shift}, language = {eng}, issn = {1432-881X}, journal = {Theoretical Chemistry Accounts}, title = {Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene}, url = {http://dx.doi.org/10.1007/s00214-011-0930-z}, volume = {129}, year = {2011} }
TY - JOUR ID - 940595 AU - Standara, Stanislav - Kulhánek, Petr - Marek, Radek - Horníček, Jan - Bouř, Petr - Straka, Michal PY - 2011 TI - Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene JF - Theoretical Chemistry Accounts VL - 129 IS - 3-5 SP - 677-684 EP - 677-684 PB - SPRINGER SN - 1432881X KW - Breit–Pauli perturbation theory KW - Density functional theory KW - Dynamical averaging KW - Relativistic effects KW - Xe NMR chemical shift UR - http://dx.doi.org/10.1007/s00214-011-0930-z L2 - http://dx.doi.org/10.1007/s00214-011-0930-z N2 - The isotropic 129Xe NMR chemical shift of atomic Xe dissolved in liquid benzene was simulated by combining classical molecular dynamics and quantum chemical calculations of 129Xe nuclear magnetic shielding. Snapshots from the molecular dynamics trajectory of xenon atom in a periodic box of benzene molecules were used for the quantum chemical calculations of isotropic 129Xe chemical shift using nonrelativistic density func- tional theory as well as relativistic Breit–Pauli perturbation corrections. Thus, the correlation and relativistic effects as well as the temperature and dynamics effects could be included in the calculations. Theoretical results are in a very good agreement with the experimental data. The most of the experimentally observed isotropic 129Xe shift was recovered in the nonrelativistic dynamical region, while the relativistic effects explain of about 8% of the total 129Xe chemical shift. ER -
STANDARA, Stanislav, Petr KULHÁNEK, Radek MAREK, Jan HORNÍČEK, Petr BOUŘ a Michal STRAKA. Simulations of 129 Xe NMR chemical shift of atomic xenon dissolved in liquid benzene. \textit{Theoretical Chemistry Accounts}. SPRINGER, 2011, roč.~129, 3-5, s.~677-684. ISSN~1432-881X. Dostupné z: https://dx.doi.org/10.1007/s00214-011-0930-z.
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