RPA(D) and HRPA(D): Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes
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RPA(D) and HRPA(D) : Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes. / Møller, Christoffer H. S.; Schnack-Petersen, Anna Kristina; Sauer, Stephan P. A.
I: Molecular Physics, Bind 118, Nr. 19-20, e1757773, 22.10.2020.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - RPA(D) and HRPA(D)
T2 - Calculation of Carbon-Carbon Spin-Spin Coupling Constants for Saturated Cycloalkanes
AU - Møller, Christoffer H. S.
AU - Schnack-Petersen, Anna Kristina
AU - Sauer, Stephan P. A.
PY - 2020/10/22
Y1 - 2020/10/22
N2 - This study investigates the performance of two approximations to the popular second order polarization propagator approximation (SOPPA), the doubles-corrected methods RPA(D) and HRPA(D), in calculating carbon-carbon spin-spin coupling constants (SSCCs) in 39 saturated carbocycles, totaling 188 unique coupling constants. RPA(D) scales an order below SOPPA in computational complexity while HRPA(D) differs from SOPPA in the leading coeffcient. These methods may therefore prove benecial in predictions of coupling constants of large molecules. It was found that HRPA(D) performs similarly to SOPPA in terms of accuracy for all coupling constants as well as signicantly improves on RPA(D). With a roughly 55% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon SSCCs in saturated carbocycles.
AB - This study investigates the performance of two approximations to the popular second order polarization propagator approximation (SOPPA), the doubles-corrected methods RPA(D) and HRPA(D), in calculating carbon-carbon spin-spin coupling constants (SSCCs) in 39 saturated carbocycles, totaling 188 unique coupling constants. RPA(D) scales an order below SOPPA in computational complexity while HRPA(D) differs from SOPPA in the leading coeffcient. These methods may therefore prove benecial in predictions of coupling constants of large molecules. It was found that HRPA(D) performs similarly to SOPPA in terms of accuracy for all coupling constants as well as signicantly improves on RPA(D). With a roughly 55% reduction in computation time from SOPPA to HRPA(D), the latter shows great promise for the calculation of nuclear indirect carbon-carbon SSCCs in saturated carbocycles.
KW - Faculty of Science
KW - RPA(D)
KW - HRPA(D)
KW - SOPPA
KW - NMR
KW - Spin-spin coupling constant
KW - carbocycles
U2 - 10.1080/00268976.2020.1757773
DO - 10.1080/00268976.2020.1757773
M3 - Journal article
VL - 118
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 19-20
M1 - e1757773
ER -
ID: 239301572