Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field

被引：0
|
作者：
Caputo, MC [1 ]
Ferraro, MB [1 ]
Lazzeretti, P [1 ]
机构：
[1] UNIV MODENA,DIPARTIMENTO CHIM,I-41100 MODENA,ITALY
来源：
THEORETICA CHIMICA ACTA | 1996年 / 94卷 / 03期
关键词：
nonuniform magnetic field; magnetic multipoles; magnetic susceptibility; nuclear magnetic shielding;
D O I：
暂无
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：
The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define magnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule in the presence of nonhomogeneous external magnetic field. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been introduced to describe the contributions arising in nonuniform fields, and their origin dependence has been analyzed. Extended numerical tests on the ammonia molecule in a static, nonuniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions, and allowing for both angular momentum and torque formalisms in the calculation of paramagnetic contributions.
引用
收藏
页码：155 / 176
页数：22
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