Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach.
Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach.
复制标题
基于消除小分量方法内线性响应的 HX 和 CH3X (X=Br,I) 中核磁屏蔽常数的相对论效应。
DOI：
10.1063/1.1787495
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
P. Provasi
中科院分区：
文献类型：
--
作者：
J. I. Melo;M. C. D. R. Azúa;C. Giribet;G. Aucar;P. Provasi
数值计算了相对论效应对相应于所有单体算符的核磁屏蔽常数σ的影响。在这个形式体系中，小分量的消除方案被应用于评估所有进入磁性分子性质的四分量RSPT（2）表达式的量。以HX和CH_3X（X=Br，I）为模型化合物。计算在Hartree-Fock水平进行的一阶量，并在随机相位近似（RPA）水平的二阶和三阶的。结果发现，σ（X）的值在很大程度上受到几个相对论性修正的影响，以前没有考虑在书目中。H核的σ值与RPA四分量σ值非常一致。相对论效应对σ（X）从HX到CH 3X的位移的总体影响小于非相对论效应。
Numerical calculations of relativistic effects on nuclear magnetic shielding constants sigma corresponding to all one-body operators obtained within a formalism developed in previous work were carried out. In this formalism, the elimination of small component scheme is applied to evaluate all quantities entering a four-component RSPT(2) expression of magnetic molecular properties. HX and CH3X (X=Br,I) were taken as model compounds. Calculations were carried out at the Hartree-Fock level for first-order quantities, and at the random-phase approximation (RPA) level for second- and third-order ones. It was found that values of sigma(X) are largely affected by several relativistic corrections not previously considered in the bibliography. sigma Values of the H nucleus are in close agreement with four-component RPA ones. Overall relativistic effects on the shift of sigma(X) from HX to CH3X are smaller than the nonrelativistic shifts.
影响因子：
4.4
作者：
H. Fukui;T. Baba;H. Inomata
通讯作者：
H. Fukui;T. Baba;H. Inomata
影响因子：
2.8
作者：
H. Nakatsuji;Hajime Takashima;M. Hada
通讯作者：
H. Nakatsuji;Hajime Takashima;M. Hada