Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study
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Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide : a basis set and correlation study. / Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.; Ferraro, Marta B.; Lazzeretti, Paolo; Sauer, Stephan P. A.
In: Journal of Computational Chemistry, Vol. 33, No. 23, 2012, p. 1845-1853.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide
T2 - a basis set and correlation study
AU - Kjær, Hanna
AU - Nielsen, Monia R.
AU - Pagola, Gabriel I.
AU - Ferraro, Marta B.
AU - Lazzeretti, Paolo
AU - Sauer, Stephan P. A.
PY - 2012
Y1 - 2012
N2 - In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external electric ¿eld and play an important role for both chiral discrimination and solvation e¿ects on NMR coupling constants. In this study we illustrate the e¿ects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to carry out calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We ¿nd a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and non-systematic correlation e¿ects with signi¿cant di¿erences between the density functional and wave function theory methods.
AB - In this paper we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the NMR indirect nuclear spin-spin coupling constant with respect to an external electric ¿eld and play an important role for both chiral discrimination and solvation e¿ects on NMR coupling constants. In this study we illustrate the e¿ects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to carry out calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We ¿nd a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and non-systematic correlation e¿ects with signi¿cant di¿erences between the density functional and wave function theory methods.
KW - Faculty of Science
KW - NMR
KW - Quantum Chemistry
KW - chirality
KW - Computational Chemistry
U2 - 10.1002/jcc.23013
DO - 10.1002/jcc.23013
M3 - Journal article
C2 - 22618604
VL - 33
SP - 1845
EP - 1853
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 23
ER -
ID: 37955962