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首页> 外文OA文献 >Systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) spin-spin coupling constants for molecules with C, N, and O double and triple bonds and selected F-substituted derivatives
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Systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) spin-spin coupling constants for molecules with C, N, and O double and triple bonds and selected F-substituted derivatives

机译：系统比较具有C，N和O双键和三键以及所选F-的分子的二阶极化传播器近似（SOPPA）和运动方程耦合的簇单双态（EOM-CCSD）自旋自旋耦合常数取代衍生物

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摘要

Ab initio EOM-CCSD and SOPPA calculations with the Ahlrichs (qzp,qz2p) basis set have been carried out to evaluate one-, two-, and three-bond spin-spin coupling constants for molecules HmX=YHn and H mX=YHn for X, Y = 13C, 15N, and 17O, and selected 19F-substituted derivatives. In the great majority of cases, EOM-CCSD one-bond C-C, C-N, C-O, C-F, N-N, N-O, and N-F coupling constants and three-bond F-F coupling constants are smaller in absolute value than the corresponding SOPPA coupling constants, with the EOM-CCSD values in better agreement with experimental data. SOPPA tends to significantly overestimate the absolute values of large one- and three-bond couplings involving fluorine. The majority of two-bond SOPPA coupling constants are in better agreement with experiment than EOM-CCSD, although differences between EOM-CCSD and experimental values are not dramatic. A statistical analysis of thirty EOM-CCSD and SOPPA coupling constants versus experimental coupling constants demonstrates that better agreement with experiment is found when EOM-CCSD is the computational method. © 2009 American Chemical Society.
机译：使用Ahlrichs（qzp，qz2p）基集进行了从头算的EOM-CCSD和SOPPA计算，以评估分子HmX = YHn和H mX = YHn的分子的一键，二键和三键自旋自旋偶合常数X，Y ＝ 13C，15N和17O，以及选择的19F-取代的衍生物。在大多数情况下，EOM-CCSD的单键CC，CN，CO，CF，NN，NO和NF耦合常数和三键FF耦合常数的绝对值小于相应的SOPPA耦合常数，且EOM-CCSD值与实验数据更好地吻合。 SOPPA往往会大大高估涉及氟的大型一键和三键偶联的绝对值。尽管EOM-CCSD与实验值之间的差异并不显着，但大多数两键SOPPA耦合常数与实验的一致性比EOM-CCSD好。对30个EOM-CCSD和SOPPA耦合常数相对于实验耦合常数的统计分析表明，当EOM-CCSD是一种计算方法时，可以找到与实验更好的一致性。 ©2009美国化学学会。

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