Molecular Orbital Approximation to Electron Coupled Interaction between Nuclear Spins
Molecular Orbital Approximation to Electron Coupled Interaction between Nuclear Spins
复制标题
核自旋之间电子耦合相互作用的分子轨道近似
DOI：
10.1063/1.1742498
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发表时间：
1956
期刊：
影响因子：
--
通讯作者：
H. Mcconnell
中科院分区：
文献类型：
--
作者：
H. Mcconnell
利用Ramsey关于1Σ分子中电子自旋和轨道磁矩对核自旋间接二阶磁耦合的一般公式，结合分子自旋轨道的反对称积，得到了一组只涉及(a)单个分子轨道和(b)旋转不变的一个和两个电子空间算子的核自旋耦合的一般方程。通过用原子轨道的线性组合来近似分子轨道，我们得到了“远距离”核自旋-自旋耦合的相当容易处理的公式，即被两个、三个或更多键长分隔的原子核之间的耦合。这些公式的应用包括：根据质子间键序建立质子-质子耦合常数的近似公式，该公式在甲烷中的应用，以及四氟乙烯中F19-F19耦合常数的一些定性考虑。一般来说，核自旋…
The general formulas obtained by Ramsey for the indirect second‐order magnetic coupling of nuclear spins by electron spin and orbital magnetic moments in 1Σ molecules are used together with an antisymmetrized product of molecular spin orbitals to obtain a set of general equations for nuclear spin couplings which only involve (a) the individual molecular orbitals, and (b) rotationally invariant one and two electron space operators. By approximating the molecular orbitals with linear combinations of atomic orbitals quite tractable formulas are obtained for ``long‐range'' nuclear spin‐spin couplings, i.e., couplings between nuclei separated by two, three, or more bond lengths. The application of these formulas are illustrated by the development of an approximate formula for proton‐proton coupling constants in terms of interproton bond orders, the application of this formula to methane, as well as some qualitative considerations of F19—F19 coupling constants in tetrafluoroethylene. In general nuclear spin cou...