Sum-over-states calculation of the nuclear spin-spin coupling constants

被引：28

作者：

Bour, P ^{[1
]}

Budesínsky, M ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 06期

关键词：

D O I：

10.1063/1.477925

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nuclear spin-spin coupling constants calculated using the sum-over-states (SOS) expansions were compared to experimental values and usual coupled-perturbed (CP) calculations. Rigid Kohn-Sham orbitals obtained from a hybrid density functional were used in the SOS model. Its accuracy for small molecules is comparable with the CP results, nevertheless calculated constants were uniformly underestimated. However, the SOS scheme is less limited by molecular size and can be applied for bigger systems than the CP method, as documented on the proton-proton coupling constants in alpha-pinene, beta-pinene, and camphor molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30506-7].

引用

页码：2836 / 2843

页数：8

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